methyl 1-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxylate

• ChemBase编号: 371290
• 分子式: C16H16ClN3O2
• 平均质量: 317.77014
• 单一同位素质量: 317.09310445
• SMILES: c1(C2(CC2)C(=O)OC)nc(nn1c1ccc(cc1)Cl)C1CC1
• Canonical SMILES: COC(=O)C1(CC1)c1nc(nn1c1ccc(cc1)Cl)C1CC1
• InChI: InChI=1S/C16H16ClN3O2/c1-22-15(21)16(8-9-16)14-18-13(10-2-3-10)19-20(14)12-6-4-11(17)5-7-12/h4-7,10H,2-3,8-9H2,1H3
• InChIKey: ZZCOPAKFGJBFFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxylate
• IUPAC传统名: methyl 1-[2-(4-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate
• 别名: methyl 1-[1-(4-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-yl]cyclopropanecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8985941
• LogD (pH = 7.4): 3.8986042
• Log P: 3.8986044
• 摩尔折射率: 83.2494 cm^3
• 极化性: 32.358932 Å^3
• 极化表面积: 57.01 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: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.22
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 5