2-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-2-yl}-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 486571
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(Cc2ncnn2CC)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC1c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C17H22N6/c1-3-23-15(18-11-19-23)10-22-9-5-8-14(22)17-20-13-7-4-6-12(2)16(13)21-17/h4,6-7,11,14H,3,5,8-10H2,1-2H3,(H,20,21)
• InChIKey: NABNFTPIVMWWBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-2-yl}-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl}-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-2-yl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.914116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.858731
• LogD (pH = 7.4): 2.2916014
• Log P: 2.3010304
• 摩尔折射率: 101.9314 cm^3
• 极化性: 35.540844 Å^3
• 极化表面积: 62.63 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: 2.2
• LOG S: -2.33
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4