3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 731702
• 分子式: C17H19ClN6O
• 平均质量: 358.82536
• 单一同位素质量: 358.13088694
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)CCc2nc(n[nH]2)Cl)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C17H19ClN6O/c1-10-4-5-11-12(9-10)20-16(19-11)13-3-2-8-24(13)15(25)7-6-14-21-17(18)23-22-14/h4-5,9,13H,2-3,6-8H2,1H3,(H,19,20)(H,21,22,23)
• InChIKey: CUTPWTVPIVMRMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 2-{1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-2-pyrrolidinyl}-6-methyl-1H-benzimidazole

理论计算性质

Provided by Chembridge

• Log P: 2.11
• LOG S: -3.62
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 96.5453 cm^3
• 极化性: 37.316143 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.375578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.140004
• LogD (pH = 7.4): 2.2577822
• Log P: 2.3028705