3-methyl-5-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)pyrrolidin-2-yl]-1H-1,2,4-triazole

• ChemBase编号: 791020
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c1(nc(n2c1cccc2)C)CN1C(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C16H20N6/c1-11-17-16(20-19-11)15-7-5-8-21(15)10-13-14-6-3-4-9-22(14)12(2)18-13/h3-4,6,9,15H,5,7-8,10H2,1-2H3,(H,17,19,20)
• InChIKey: WHDSVUSBOQMEKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
• 别名: 3-methyl-1-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}imidazo[1,5-a]pyridine

理论计算性质

JChem

• Acid pKa: 8.442877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1532864
• LogD (pH = 7.4): 1.0589757
• Log P: 1.2365725
• 摩尔折射率: 87.5097 cm^3
• 极化性: 33.00274 Å^3
• 极化表面积: 62.11 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: 0.29
• LOG S: -1.91
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 3