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

• ChemBase编号: 830070
• 分子式: C26H38N4O
• 平均质量: 422.60612
• 单一同位素质量: 422.30456186
• SMILES: c1(nn(c(c1)C)C)C(=O)N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: Cc1ccccc1CCN1CCC(CC1)CN(C(=O)c1nn(c(c1)C)C)C1CCCC1
• InChI: InChI=1S/C26H38N4O/c1-20-8-4-5-9-23(20)14-17-29-15-12-22(13-16-29)19-30(24-10-6-7-11-24)26(31)25-18-21(2)28(3)27-25/h4-5,8-9,18,22,24H,6-7,10-17,19H2,1-3H3
• InChIKey: RJHIHEQKHKAWQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3334973
• LogD (pH = 7.4): 2.7724082
• Log P: 4.6531744
• 摩尔折射率: 139.702 cm^3
• 极化性: 48.801533 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: 4.2
• LOG S: -5.27
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7