3-[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1-methyl-1H-indazole

• ChemBase编号: 571967
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c1(n(nc(n1)C1CC1)c1ncccc1C)c1nn(c2c1cccc2)C
• Canonical SMILES: Cc1cccnc1n1nc(nc1c1nn(c2c1cccc2)C)C1CC1
• InChI: InChI=1S/C19H18N6/c1-12-6-5-11-20-18(12)25-19(21-17(23-25)13-9-10-13)16-14-7-3-4-8-15(14)24(2)22-16/h3-8,11,13H,9-10H2,1-2H3
• InChIKey: RSIAHGMLCCFUNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1-methyl-1H-indazole
• IUPAC传统名: 3-[5-cyclopropyl-2-(3-methylpyridin-2-yl)-1,2,4-triazol-3-yl]-1-methylindazole
• 别名: 3-[3-cyclopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1-methyl-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3206983
• LogD (pH = 7.4): 4.3208227
• Log P: 4.320824
• 摩尔折射率: 118.7759 cm^3
• 极化性: 37.81791 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 3.5
• LOG S: -4.59
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3