2-{1-cyclohexyl-5-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 749583
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(n(nc(n1)CC(=O)N)C1CCCCC1)C(N1Cc2c(CC1)cccc2)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C(N1CCc2c(C1)cccc2)C)C1CCCCC1
• InChI: InChI=1S/C21H29N5O/c1-15(25-12-11-16-7-5-6-8-17(16)14-25)21-23-20(13-19(22)27)24-26(21)18-9-3-2-4-10-18/h5-8,15,18H,2-4,9-14H2,1H3,(H2,22,27)
• InChIKey: PLAGRGJPZNPFHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-5-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-cyclohexyl-5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{1-cyclohexyl-5-[1-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.975628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2029474
• LogD (pH = 7.4): 3.2435238
• Log P: 3.302794
• 摩尔折射率: 118.2262 cm^3
• 极化性: 40.899605 Å^3
• 极化表面积: 77.04 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: 1
• Log P: 2.88
• LOG S: -4.34
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5