N-methyl-5-(1-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 707892
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)C)CN1C(c2sc(C(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1Cc1c[nH]nc1c1ccc(cc1)C
• InChI: InChI=1S/C21H24N4OS/c1-14-5-7-15(8-6-14)20-16(12-23-24-20)13-25-11-3-4-17(25)18-9-10-19(27-18)21(26)22-2/h5-10,12,17H,3-4,11,13H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: KAJIKSYHSYEINK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(1-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-5-(1-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-methyl-5-(1-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.759973
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5062532
• LogD (pH = 7.4): 3.2787514
• Log P: 4.0749984
• 摩尔折射率: 110.5664 cm^3
• 极化性: 42.787144 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 3.32
• LOG S: -4.81
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5