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

• ChemBase编号: 754416
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: C1(c2n(nc(n2)CCOC)Cc2cc(Cl)ccc2)(CC1)Cn1cncc1
• Canonical SMILES: COCCc1nn(c(n1)C1(CC1)Cn1cncc1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H22ClN5O/c1-26-10-5-17-22-18(19(6-7-19)13-24-9-8-21-14-24)25(23-17)12-15-3-2-4-16(20)11-15/h2-4,8-9,11,14H,5-7,10,12-13H2,1H3
• InChIKey: FEYUHPDNYIZNHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5758054
• LogD (pH = 7.4): 3.1503718
• Log P: 3.2253418
• 摩尔折射率: 113.0939 cm^3
• 极化性: 38.515125 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.54
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 8