1-methyl-3-propyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 726049
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NCc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H26N4O2/c1-3-6-17-13-18(23(2)22-17)19(25)21-14-15-7-9-16(10-8-15)20(26)24-11-4-5-12-24/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,21,25)
• InChIKey: VXOCIKXTRBADPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-propyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-propyl-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}pyrazole-3-carboxamide
• 别名: 1-methyl-3-propyl-N-[4-(1-pyrrolidinylcarbonyl)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.383117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1000688
• LogD (pH = 7.4): 2.10016
• Log P: 2.100161
• 摩尔折射率: 113.6588 cm^3
• 极化性: 38.089493 Å^3
• 极化表面积: 67.23 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: 0.87
• LOG S: -2.53
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6