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

• ChemBase编号: 709977
• 分子式: C25H36N4O
• 平均质量: 408.57954
• 单一同位素质量: 408.28891179
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)C2CCCC2)n(ncc1)C
• Canonical SMILES: Cc1ccccc1CCN1CCC(CC1)CN(C(=O)c1ccnn1C)C1CCCC1
• InChI: InChI=1S/C25H36N4O/c1-20-7-3-4-8-22(20)14-18-28-16-12-21(13-17-28)19-29(23-9-5-6-10-23)25(30)24-11-15-26-27(24)2/h3-4,7-8,11,15,21,23H,5-6,9-10,12-14,16-19H2,1-2H3
• InChIKey: XGFSIXBTIKHBMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopentyl-2-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyrazole-3-carboxamide
• 别名: N-cyclopentyl-1-methyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6680758
• LogD (pH = 7.4): 2.1069977
• Log P: 3.987764
• 摩尔折射率: 134.8018 cm^3
• 极化性: 47.035122 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 3.93
• LOG S: -4.64
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7