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

• ChemBase编号: 427740
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: c1(n(nc(c1)CC)C)C(=O)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CCc1nn(c(c1)C(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C27H35N5O/c1-4-25-16-26(30(3)29-25)27(33)32(19-23-9-7-13-28-17-23)18-22-11-14-31(15-12-22)20-24-10-6-5-8-21(24)2/h5-10,13,16-17,22H,4,11-12,14-15,18-20H2,1-3H3
• InChIKey: MAHJOHIOTUFGPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-2-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
• 别名: 3-ethyl-1-methyl-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): 0.31829715
• LogD (pH = 7.4): 1.8738964
• Log P: 3.6831076
• 摩尔折射率: 145.3077 cm^3
• 极化性: 50.92736 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: 3.64
• LOG S: -4.55
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7