1-cyclohexyl-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 716353
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1nnn(c1)C1CCCCC1)C
• InChI: InChI=1S/C21H29N5O/c1-24-13-17-9-7-6-8-16(17)12-19(24)14-25(2)21(27)20-15-26(23-22-20)18-10-4-3-5-11-18/h6-9,15,18-19H,3-5,10-14H2,1-2H3
• InChIKey: VERRTGGAKRYTAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3686655
• LogD (pH = 7.4): 3.0001018
• Log P: 3.3461165
• 摩尔折射率: 118.4439 cm^3
• 极化性: 40.778057 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.05
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4