5-(1-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 700018
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: s1c(C2N(Cc3c(n4nccc4)c(cc(c3)C)C)CCC2)ccc1C(=O)N
• Canonical SMILES: Cc1cc(CN2CCCC2c2ccc(s2)C(=O)N)c(c(c1)C)n1cccn1
• InChI: InChI=1S/C21H24N4OS/c1-14-11-15(2)20(25-10-4-8-23-25)16(12-14)13-24-9-3-5-17(24)18-6-7-19(27-18)21(22)26/h4,6-8,10-12,17H,3,5,9,13H2,1-2H3,(H2,22,26)
• InChIKey: MHXXXURASNUITI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-{1-[3,5-dimethyl-2-(1H-pyrazol-1-yl)benzyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.49265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2360783
• LogD (pH = 7.4): 2.986969
• Log P: 4.1133027
• 摩尔折射率: 110.621 cm^3
• 极化性: 42.02604 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.17
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5