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

• ChemBase编号: 678172
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c1(nc2c(n1C)cccc2)CN1C(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C16H20N6/c1-11-17-16(20-19-11)14-8-5-9-22(14)10-15-18-12-6-3-4-7-13(12)21(15)2/h3-4,6-7,14H,5,8-10H2,1-2H3,(H,17,19,20)
• InChIKey: OJHTUPSJPLZKFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.3587885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8604797
• LogD (pH = 7.4): 2.2000134
• Log P: 2.2520192
• 摩尔折射率: 86.4467 cm^3
• 极化性: 33.694653 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -1.93
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3