N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 321317
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(c(nnc1)CNC(=O)C1N(Cc2c(C1)cccc2)CC)C1CCCCC1
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C21H29N5O/c1-2-25-14-17-9-7-6-8-16(17)12-19(25)21(27)22-13-20-24-23-15-26(20)18-10-4-3-5-11-18/h6-9,15,18-19H,2-5,10-14H2,1H3,(H,22,27)
• InChIKey: ZQJFETHSSIXKRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.156026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64400625
• LogD (pH = 7.4): 2.0122876
• Log P: 2.1596766
• 摩尔折射率: 108.2292 cm^3
• 极化性: 40.986324 Å^3
• 极化表面积: 63.05 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: 2.13
• LOG S: -3.7
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5