5-methyl-N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 330384
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(C(=O)NC(CN2CCCC2)c2ccccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC(c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C20H28N4O/c1-3-11-24-16(2)18(14-21-24)20(25)22-19(15-23-12-7-8-13-23)17-9-5-4-6-10-17/h4-6,9-10,14,19H,3,7-8,11-13,15H2,1-2H3,(H,22,25)
• InChIKey: MKGIUCLGOMDMNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]-1-propylpyrazole-4-carboxamide
• 别名: 5-methyl-N-[1-phenyl-2-(1-pyrrolidinyl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.829067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07028914
• LogD (pH = 7.4): 1.8433394
• Log P: 2.7629962
• 摩尔折射率: 113.2017 cm^3
• 极化性: 38.621407 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: 2.99
• LOG S: -4.24
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7