4-methyl-2-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 401162
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cccc4C)CCC2)sc(nc1C)C(C)C
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCCC1c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H24N4OS/c1-11(2)19-21-13(4)17(26-19)20(25)24-10-6-9-15(24)18-22-14-8-5-7-12(3)16(14)23-18/h5,7-8,11,15H,6,9-10H2,1-4H3,(H,22,23)
• InChIKey: ZWCFWPBDOQFYPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-2-pyrrolidinyl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.903984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5748148
• LogD (pH = 7.4): 3.7722163
• Log P: 3.7755003
• 摩尔折射率: 103.3335 cm^3
• 极化性: 40.460518 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.95
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3