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

• ChemBase编号: 327929
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(c2nnn(c2)C(c2nccc(c2)C)C2CC2)nc(n2c1cccc2)C
• Canonical SMILES: Cc1ccnc(c1)C(n1nnc(c1)c1nc(n2c1cccc2)C)C1CC1
• InChI: InChI=1S/C20H20N6/c1-13-8-9-21-16(11-13)20(15-6-7-15)26-12-17(23-24-26)19-18-5-3-4-10-25(18)14(2)22-19/h3-5,8-12,15,20H,6-7H2,1-2H3
• InChIKey: LCCZVIKOBSFDDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8224099
• LogD (pH = 7.4): 2.998143
• Log P: 3.094608
• 摩尔折射率: 111.092 cm^3
• 极化性: 39.659225 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: 1.96
• LOG S: -2.08
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 4