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

• ChemBase编号: 365312
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)CCn2ncnc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)CCn1cncn1
• InChI: InChI=1S/C17H20N6O/c1-12-4-5-13-14(9-12)21-17(20-13)15-3-2-7-23(15)16(24)6-8-22-11-18-10-19-22/h4-5,9-11,15H,2-3,6-8H2,1H3,(H,20,21)
• InChIKey: KJXNOUZLXIPTBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.603731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1225195
• LogD (pH = 7.4): 1.2825242
• Log P: 1.2850647
• 摩尔折射率: 101.7127 cm^3
• 极化性: 35.293083 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.18
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4