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

• ChemBase编号: 844831
• 分子式: C27H38N4O
• 平均质量: 434.61682
• 单一同位素质量: 434.30456186
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)C2CCCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C27H38N4O/c1-20-6-2-3-7-22(20)14-17-30-15-12-21(13-16-30)19-31(24-8-4-5-9-24)27(32)26-18-25(28-29-26)23-10-11-23/h2-3,6-7,18,21,23-24H,4-5,8-17,19H2,1H3,(H,28,29)
• InChIKey: YBZSEBIITXUZNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.829561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4560398
• LogD (pH = 7.4): 2.893928
• Log P: 4.2307143
• 摩尔折射率: 131.5765 cm^3
• 极化性: 49.98989 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 4.75
• LOG S: -6.39
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 8