2-[3-cyclopropyl-5-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 573562
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: n1(c(nc(n1)C1CC1)Cc1n2c(nc1C)cccc2)c1ncccc1
• Canonical SMILES: Cc1nc2n(c1Cc1nc(nn1c1ccccn1)C1CC1)cccc2
• InChI: InChI=1S/C19H18N6/c1-13-15(24-11-5-3-7-17(24)21-13)12-18-22-19(14-8-9-14)23-25(18)16-6-2-4-10-20-16/h2-7,10-11,14H,8-9,12H2,1H3
• InChIKey: XVHFIGRUUURRPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2046182
• LogD (pH = 7.4): 2.9720173
• Log P: 3.003302
• 摩尔折射率: 97.284 cm^3
• 极化性: 35.747643 Å^3
• 极化表面积: 60.9 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: 0
• Log P: 2.14
• LOG S: -3.44
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 4