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

• ChemBase编号: 828072
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: C(=O)(c1c[nH]nc1)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1cn[nH]c1)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H29N5O/c1-19-5-2-3-7-22(19)18-28-11-8-20(9-12-28)16-29(17-21-6-4-10-25-13-21)24(30)23-14-26-27-15-23/h2-7,10,13-15,20H,8-9,11-12,16-18H2,1H3,(H,26,27)
• InChIKey: QJMOAPAMUJCUEM-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-4-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: N-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.03399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5571407
• LogD (pH = 7.4): 0.9973588
• Log P: 2.426217
• 摩尔折射率: 120.9958 cm^3
• 极化性: 45.558136 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: 2.0
• LOG S: -2.55
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7