4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide

• ChemBase编号: 533167
• 分子式: C34H39N5O4
• 平均质量: 581.70456
• 单一同位素质量: 581.30020475
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N([C@@H]2C(=O)NCCCC2)Cc2cc(c(cc2)OCCc2ncccc2)OC)cc1
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(C(=O)c1ccc(cc1)Cn1nc(cc1C)C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C34H39N5O4/c1-24-20-25(2)39(37-24)23-26-10-13-28(14-11-26)34(41)38(30-9-5-7-18-36-33(30)40)22-27-12-15-31(32(21-27)42-3)43-19-16-29-8-4-6-17-35-29/h4,6,8,10-15,17,20-21,30H,5,7,9,16,18-19,22-23H2,1-3H3,(H,36,40)/t30-/m0/s1
• InChIKey: KIOJHBRTQNZCBD-PMERELPUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]benzamide

理论计算性质

Provided by Chembridge

• LOG S: -7.65
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 7
• 质子供体: 1
• Log P: 3.56

JChem

• 摩尔折射率: 177.0497 cm^3
• 极化性: 63.30511 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false
• Acid pKa: 13.70593
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.755242
• LogD (pH = 7.4): 3.9429133
• Log P: 3.945958