1-(4-chlorophenyl)-3-cyclopropyl-5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-1H-1,2,4-triazole

• ChemBase编号: 525876
• 分子式: C18H18ClN5
• 平均质量: 339.82202
• 单一同位素质量: 339.12507328
• SMILES: c1(C2(CC2)Cn2cncc2)nc(nn1c1ccc(cc1)Cl)C1CC1
• Canonical SMILES: Clc1ccc(cc1)n1nc(nc1C1(CC1)Cn1cncc1)C1CC1
• InChI: InChI=1S/C18H18ClN5/c19-14-3-5-15(6-4-14)24-17(21-16(22-24)13-1-2-13)18(7-8-18)11-23-10-9-20-12-23/h3-6,9-10,12-13H,1-2,7-8,11H2
• InChIKey: IDOATNMLZGXHRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-3-cyclopropyl-5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-chlorophenyl)-3-cyclopropyl-5-[1-(imidazol-1-ylmethyl)cyclopropyl]-1,2,4-triazole
• 别名: 1-(4-chlorophenyl)-3-cyclopropyl-5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2556207
• LogD (pH = 7.4): 3.8300948
• Log P: 3.9050634
• 摩尔折射率: 94.186 cm^3
• 极化性: 35.97901 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.48
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5