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

• ChemBase编号: 488115
• 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[nH]c(c1)C
• Canonical SMILES: Cc1ccccc1CCN1CCC(CC1)CN(C(=O)c1n[nH]c(c1)C)C1CCCC1
• InChI: InChI=1S/C25H36N4O/c1-19-7-3-4-8-22(19)13-16-28-14-11-21(12-15-28)18-29(23-9-5-6-10-23)25(30)24-17-20(2)26-27-24/h3-4,7-8,17,21,23H,5-6,9-16,18H2,1-2H3,(H,26,27)
• InChIKey: YBKIGVRQEINZHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.896512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2098542
• LogD (pH = 7.4): 2.648697
• Log P: 4.4012566
• 摩尔折射率: 124.486 cm^3
• 极化性: 47.03956 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.51
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7