6-methyl-2-{1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 563896
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)cc(n[nH]1)c1cscc1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C20H19N5OS/c1-12-4-5-14-16(9-12)22-19(21-14)18-3-2-7-25(18)20(26)17-10-15(23-24-17)13-6-8-27-11-13/h4-6,8-11,18H,2-3,7H2,1H3,(H,21,22)(H,23,24)
• InChIKey: GQADVOHPRFVVPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-{1-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-2-yl}-3H-1,3-benzodiazole
• 别名: 6-methyl-2-(1-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}-2-pyrrolidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.228153
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.361705
• LogD (pH = 7.4): 3.5152576
• Log P: 3.524014
• 摩尔折射率: 105.5423 cm^3
• 极化性: 41.896503 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 1.68
• LOG S: -3.39
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3