N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 350475
• 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)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H27ClN4O/c1-3-10-25-15(2)19(12-22-25)20(26)23-18-5-4-11-24(14-18)13-16-6-8-17(21)9-7-16/h6-9,12,18H,3-5,10-11,13-14H2,1-2H3,(H,23,26)
• InChIKey: RXMJXPXMPOTLFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.858616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8280535
• LogD (pH = 7.4): 3.2125087
• Log P: 3.3670409
• 摩尔折射率: 118.0065 cm^3
• 极化性: 40.48468 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: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.63
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4