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

• ChemBase编号: 819952
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: c1(C(=O)N(Cc2cnccc2)CC2CCN(Cc3c(C)cccc3)CC2)cn(nc1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)C(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C27H35N5O/c1-21(2)32-20-26(16-29-32)27(33)31(18-24-8-6-12-28-15-24)17-23-10-13-30(14-11-23)19-25-9-5-4-7-22(25)3/h4-9,12,15-16,20-21,23H,10-11,13-14,17-19H2,1-3H3
• InChIKey: BCZFQOGUGRXXFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33985382
• LogD (pH = 7.4): 1.8953732
• Log P: 3.7045834
• 摩尔折射率: 145.3792 cm^3
• 极化性: 51.007133 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.53
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7