3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 485683
• 分子式: C31H34N4O4
• 平均质量: 526.62606
• 单一同位素质量: 526.25800559
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N(Cc2cnccc2)Cc2cc(c(OC3CCOC3)cc2)OC)ccc1
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(C(=O)c1cccc(c1)Cn1nc(cc1C)C)Cc1cccnc1
• InChI: InChI=1S/C31H34N4O4/c1-22-14-23(2)35(33-22)20-24-6-4-8-27(15-24)31(36)34(19-26-7-5-12-32-17-26)18-25-9-10-29(30(16-25)37-3)39-28-11-13-38-21-28/h4-10,12,14-17,28H,11,13,18-21H2,1-3H3
• InChIKey: YUCRUXJVELJIMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)benzamide
• 别名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4966412
• LogD (pH = 7.4): 3.5706162
• Log P: 3.5716605
• 摩尔折射率: 161.7918 cm^3
• 极化性: 57.336037 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.02
• LOG S: -5.99
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 9