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

• ChemBase编号: 405163
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)c2c(c3nnn[nH]3)cccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C20H19N7O/c1-12-8-9-15-16(11-12)22-19(21-15)17-7-4-10-27(17)20(28)14-6-3-2-5-13(14)18-23-25-26-24-18/h2-3,5-6,8-9,11,17H,4,7,10H2,1H3,(H,21,22)(H,23,24,25,26)
• InChIKey: WFFDDEHIAXVJAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-{1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]pyrrolidin-2-yl}-3H-1,3-benzodiazole
• 别名: 6-methyl-2-{1-[2-(1H-tetrazol-5-yl)benzoyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 4.0956755
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4150567
• LogD (pH = 7.4): 1.1618577
• Log P: 1.5398594
• 摩尔折射率: 117.4696 cm^3
• 极化性: 40.8074 Å^3
• 极化表面积: 103.45 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: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.84
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 3