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

• ChemBase编号: 602766
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1cc(CN2CCCC2)ccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1cccc(c1)CN1CCCC1)C
• InChI: InChI=1S/C20H28N4O/c1-3-7-18-13-19(23(2)22-18)20(25)21-14-16-8-6-9-17(12-16)15-24-10-4-5-11-24/h6,8-9,12-13H,3-5,7,10-11,14-15H2,1-2H3,(H,21,25)
• InChIKey: CZIFDXOPVIPRQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.410541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.57203037
• LogD (pH = 7.4): 0.8744444
• Log P: 2.7435653
• 摩尔折射率: 113.3297 cm^3
• 极化性: 38.616714 Å^3
• 极化表面积: 50.16 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: 2.19
• LOG S: -3.55
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7