N-methyl-5-(1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 516374
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: s1c(C2N(Cc3c(cc(n4nccc4)cc3)C)CCC2)ccc1C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C21H24N4OS/c1-15-13-17(25-12-4-10-23-25)7-6-16(15)14-24-11-3-5-18(24)19-8-9-20(27-19)21(26)22-2/h4,6-10,12-13,18H,3,5,11,14H2,1-2H3,(H,22,26)
• InChIKey: KOMAIQJDYSZQNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-5-(1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-methyl-5-{1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.9

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.84542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0061065
• LogD (pH = 7.4): 2.767669
• Log P: 3.8235574
• 摩尔折射率: 110.4765 cm^3
• 极化性: 42.10459 Å^3
• 极化表面积: 50.16 Å^2