N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 766241
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(C(=O)N(Cc2cnccc2)CC2CCN(Cc3c(C)cccc3)CC2)n[nH]cc1
• Canonical SMILES: O=C(c1cc[nH]n1)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H29N5O/c1-19-5-2-3-7-22(19)18-28-13-9-20(10-14-28)16-29(17-21-6-4-11-25-15-21)24(30)23-8-12-26-27-23/h2-8,11-12,15,20H,9-10,13-14,16-18H2,1H3,(H,26,27)
• InChIKey: APROORHXADXGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.330721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17131074
• LogD (pH = 7.4): 1.3837206
• Log P: 2.9522028
• 摩尔折射率: 120.6238 cm^3
• 极化性: 45.562305 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.02
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7