1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-1,2,4-triazole

• ChemBase编号: 314307
• 分子式: C17H19ClN6O
• 平均质量: 358.82536
• 单一同位素质量: 358.13088694
• SMILES: n1(c(nc(n1)C1CC1)C(Cn1ncnc1)C)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1nc(nc1C(Cn1cncn1)C)C1CC1)Cl
• InChI: InChI=1S/C17H19ClN6O/c1-11(8-23-10-19-9-20-23)17-21-16(12-3-4-12)22-24(17)14-7-13(18)5-6-15(14)25-2/h5-7,9-12H,3-4,8H2,1-2H3
• InChIKey: WZGVWZVNQIVZRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazole
• 别名: 1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1261961
• LogD (pH = 7.4): 3.1265404
• Log P: 3.126545
• 摩尔折射率: 108.1764 cm^3
• 极化性: 36.53828 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.52
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6