5-chloro-N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 610091
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: n1c(NC(=O)N2Cc3c(CC2)c(Cl)ccc3)[nH]nc1C1CCCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2Cl)Nc1[nH]nc(n1)C1CCCCC1
• InChI: InChI=1S/C18H22ClN5O/c19-15-8-4-7-13-11-24(10-9-14(13)15)18(25)21-17-20-16(22-23-17)12-5-2-1-3-6-12/h4,7-8,12H,1-3,5-6,9-11H2,(H2,20,21,22,23,25)
• InChIKey: SYTHTAGXXIJJTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 5-chloro-N-(5-cyclohexyl-2H-1,2,4-triazol-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: 5-chloro-N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 7.6678348
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.6631536
• LogD (pH = 7.4): 4.485151
• Log P: 4.666013
• 摩尔折射率: 100.2795 cm^3
• 极化性: 36.957115 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.3
• LOG S: -5.5
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 2