N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-1,3-dimethyl-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 514841
• 分子式: C26H33N5O4S
• 平均质量: 511.63632
• 单一同位素质量: 511.22532556
• SMILES: c1(C(=O)N([C@@H]2C(=O)NCCCC2)Cc2cc(c(cc2)OCCc2c(ncs2)C)OC)n(nc(c1)C)C
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1cc(nn1C)C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C26H33N5O4S/c1-17-13-21(30(3)29-17)26(33)31(20-7-5-6-11-27-25(20)32)15-19-8-9-22(23(14-19)34-4)35-12-10-24-18(2)28-16-36-24/h8-9,13-14,16,20H,5-7,10-12,15H2,1-4H3,(H,27,32)/t20-/m0/s1
• InChIKey: PEUOVZSEJIVLKD-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.653783
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0510037
• LogD (pH = 7.4): 2.0523586
• Log P: 2.052376
• 摩尔折射率: 149.594 cm^3
• 极化性: 52.447887 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.65
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8