1,3-dimethyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 660127
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H33N5O/c1-20-7-4-5-9-24(20)19-30-13-10-22(11-14-30)17-31(18-23-8-6-12-27-16-23)26(32)25-15-21(2)28-29(25)3/h4-9,12,15-16,22H,10-11,13-14,17-19H2,1-3H3
• InChIKey: FENBTIWJJPGAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
• 别名: 1,3-dimethyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3822646
• LogD (pH = 7.4): 1.1733602
• Log P: 2.9825716
• 摩尔折射率: 140.6808 cm^3
• 极化性: 49.083935 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.14
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7