N-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 757149
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NC1CCN(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC1CCN(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H27ClN4O/c1-3-10-25-15(2)18(13-22-25)20(26)23-17-8-11-24(12-9-17)14-16-6-4-5-7-19(16)21/h4-7,13,17H,3,8-12,14H2,1-2H3,(H,23,26)
• InChIKey: FWPLQPWSBDZMHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[1-(2-chlorobenzyl)piperidin-4-yl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.874966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8131988
• LogD (pH = 7.4): 2.4910448
• Log P: 2.909638
• 摩尔折射率: 118.2273 cm^3
• 极化性: 40.48924 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.41
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6