1-(4-chlorophenyl)-3-cyclopropyl-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1H-1,2,4-triazole

• ChemBase编号: 429006
• 分子式: C17H14ClN7
• 平均质量: 351.79296
• 单一同位素质量: 351.09992116
• SMILES: n1n(c(nc1C1CC1)Cc1cn2c(ncn2)nc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1nc(nc1Cc1cnc2n(c1)ncn2)C1CC1
• InChI: InChI=1S/C17H14ClN7/c18-13-3-5-14(6-4-13)25-15(22-16(23-25)12-1-2-12)7-11-8-19-17-20-10-21-24(17)9-11/h3-6,8-10,12H,1-2,7H2
• InChIKey: UGHWDWNZYOSIFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-3-cyclopropyl-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-chlorophenyl)-3-cyclopropyl-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1,2,4-triazole
• 别名: 6-{[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4637306
• LogD (pH = 7.4): 3.4638205
• Log P: 3.4638216
• 摩尔折射率: 107.1317 cm^3
• 极化性: 35.657642 Å^3
• 极化表面积: 73.79 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: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.1
• 极化表面积: 73.79 Å^2
• 可自由旋转的化学键: 4