3-cyclopropyl-1-(2-methoxyphenyl)-5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 407542
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(nc(nc1CCn1c(ncc1)C)C1CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CCn1ccnc1C)C1CC1
• InChI: InChI=1S/C18H21N5O/c1-13-19-10-12-22(13)11-9-17-20-18(14-7-8-14)21-23(17)15-5-3-4-6-16(15)24-2/h3-6,10,12,14H,7-9,11H2,1-2H3
• InChIKey: QZSVBTOJWPLGAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(2-methoxyphenyl)-5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-(2-methoxyphenyl)-5-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-1-(2-methoxyphenyl)-5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-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): 1.624865
• LogD (pH = 7.4): 2.4760873
• Log P: 2.726516
• 摩尔折射率: 93.0118 cm^3
• 极化性: 35.454227 Å^3
• 极化表面积: 57.76 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.65
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 6