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

• ChemBase编号: 594757
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1ccc(cc1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C20H26N4O2/c1-3-10-24-14-18(15(2)22-24)19(25)21-13-16-6-8-17(9-7-16)20(26)23-11-4-5-12-23/h6-9,14H,3-5,10-13H2,1-2H3,(H,21,25)
• InChIKey: LZGHEUAODSCNSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.436018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9142501
• LogD (pH = 7.4): 1.9143836
• Log P: 1.9143858
• 摩尔折射率: 113.826 cm^3
• 极化性: 38.088284 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: 1.49
• LOG S: -3.06
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6