1-methyl-3-propyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 467141
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC1(CN2CCCC2)CCCCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC1(CCCCC1)CN1CCCC1)C
• InChI: InChI=1S/C19H32N4O/c1-3-9-16-14-17(22(2)21-16)18(24)20-19(10-5-4-6-11-19)15-23-12-7-8-13-23/h14H,3-13,15H2,1-2H3,(H,20,24)
• InChIKey: HCXSOKSYYWDINE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-propyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-propyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]pyrazole-3-carboxamide
• 别名: 1-methyl-3-propyl-N-[1-(1-pyrrolidinylmethyl)cyclohexyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.641179
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46853384
• LogD (pH = 7.4): 1.0227306
• Log P: 2.8193793
• 摩尔折射率: 109.0973 cm^3
• 极化性: 37.506626 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: 2.68
• LOG S: -3.91
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6