N-(1-methyl-1H-1,3-benzodiazol-2-yl)-5-[1-(propan-2-yl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 462100
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(nc2c(n1C)cccc2)NC(=O)c1sc(C2N(C(C)C)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(C)C)Nc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H24N4OS/c1-13(2)24-12-6-9-16(24)17-10-11-18(26-17)19(25)22-20-21-14-7-4-5-8-15(14)23(20)3/h4-5,7-8,10-11,13,16H,6,9,12H2,1-3H3,(H,21,22,25)
• InChIKey: MZYGKBUFKPJUGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-1,3-benzodiazol-2-yl)-5-[1-(propan-2-yl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-(1-isopropylpyrrolidin-2-yl)-N-(1-methyl-1,3-benzodiazol-2-yl)thiophene-2-carboxamide
• 别名: 5-(1-isopropyl-2-pyrrolidinyl)-N-(1-methyl-1H-benzimidazol-2-yl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.419066
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6250715
• LogD (pH = 7.4): 3.3796918
• Log P: 4.48498
• 摩尔折射率: 106.4673 cm^3
• 极化性: 41.379265 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.08
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4