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

• ChemBase编号: 571832
• 分子式: C27H40N4O
• 平均质量: 436.6327
• 单一同位素质量: 436.32021192
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)C2CCCC2)n(nc(c1)CC)C
• Canonical SMILES: CCc1nn(c(c1)C(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)C
• InChI: InChI=1S/C27H40N4O/c1-4-24-19-26(29(3)28-24)27(32)31(25-11-7-8-12-25)20-22-13-16-30(17-14-22)18-15-23-10-6-5-9-21(23)2/h5-6,9-10,19,22,25H,4,7-8,11-18,20H2,1-3H3
• InChIKey: CVYUPWFCLBMPBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-ethyl-1-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopentyl-5-ethyl-2-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyrazole-3-carboxamide
• 别名: N-cyclopentyl-3-ethyl-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): 1.4999028
• LogD (pH = 7.4): 2.9389026
• Log P: 4.8196697
• 摩尔折射率: 144.0202 cm^3
• 极化性: 50.64125 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 4.56
• LOG S: -5.8
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7