4-cyclopropyl-3-(diphenylmethyl)-4H-1,2,4-triazole

• ChemBase编号: 538132
• 分子式: C18H17N3
• 平均质量: 275.34768
• 单一同位素质量: 275.14224756
• SMILES: c1(n(C2CC2)cnn1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1nncn1C1CC1)c1ccccc1
• InChI: InChI=1S/C18H17N3/c1-3-7-14(8-4-1)17(15-9-5-2-6-10-15)18-20-19-13-21(18)16-11-12-16/h1-10,13,16-17H,11-12H2
• InChIKey: IXSVSVULAROBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-3-(diphenylmethyl)-4H-1,2,4-triazole
• IUPAC传统名: 4-cyclopropyl-3-(diphenylmethyl)-1,2,4-triazole
• 别名: 4-cyclopropyl-3-(diphenylmethyl)-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.217419
• LogD (pH = 7.4): 3.2177553
• Log P: 3.2177596
• 摩尔折射率: 85.169 cm^3
• 极化性: 31.942871 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.66
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4