2-[3-cyclopropyl-5-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine

• ChemBase编号: 468646
• 分子式: C20H20N4
• 平均质量: 316.3996
• 单一同位素质量: 316.16879666
• SMILES: n1(c(nc(n1)C1CC1)C1Cc2c(C1)cccc2)c1ncccc1C
• Canonical SMILES: Cc1cccnc1n1nc(nc1C1Cc2c(C1)cccc2)C1CC1
• InChI: InChI=1S/C20H20N4/c1-13-5-4-10-21-19(13)24-20(22-18(23-24)14-8-9-14)17-11-15-6-2-3-7-16(15)12-17/h2-7,10,14,17H,8-9,11-12H2,1H3
• InChIKey: ANVGTKIPADGKSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-cyclopropyl-5-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine
• IUPAC传统名: 2-[3-cyclopropyl-5-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazol-1-yl]-3-methylpyridine
• 别名: 2-[3-cyclopropyl-5-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.02428
• LogD (pH = 7.4): 5.024496
• Log P: 5.024499
• 摩尔折射率: 95.7913 cm^3
• 极化性: 35.594135 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.68
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3