2-{5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-1-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 363978
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(c(C2(CC2)Cn2cncc2)nc(n1)CC(=O)N)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1C1(CC1)Cn1cncc1)CC(=O)N
• InChI: InChI=1S/C18H20N6O2/c1-26-14-5-3-2-4-13(14)24-17(21-16(22-24)10-15(19)25)18(6-7-18)11-23-9-8-20-12-23/h2-5,8-9,12H,6-7,10-11H2,1H3,(H2,19,25)
• InChIKey: LUXPXQHZLYYVAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-1-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{5-[1-(imidazol-1-ylmethyl)cyclopropyl]-1-(2-methoxyphenyl)-1,2,4-triazol-3-yl}acetamide
• 别名: 2-[5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-1-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.62129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8207424
• LogD (pH = 7.4): 1.3951716
• Log P: 1.4701396
• 摩尔折射率: 96.6115 cm^3
• 极化性: 36.835 Å^3
• 极化表面积: 100.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.35
• 极化表面积: 100.85 Å^2
• 可自由旋转的化学键: 7