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

• ChemBase编号: 773466
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c1(nc2c(n1C)cccc2)C1N(CCCn2nnnc2C)CCC1
• Canonical SMILES: Cn1c(nc2c1cccc2)C1CCCN1CCCn1nnnc1C
• InChI: InChI=1S/C17H23N7/c1-13-19-20-21-24(13)12-6-11-23-10-5-9-16(23)17-18-14-7-3-4-8-15(14)22(17)2/h3-4,7-8,16H,5-6,9-12H2,1-2H3
• InChIKey: WKRHZHQNMLNRLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.96558875
• LogD (pH = 7.4): 0.7941451
• Log P: 1.4797083
• 摩尔折射率: 105.8929 cm^3
• 极化性: 36.430748 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.88
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5