2-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 512541
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(C(=O)c2nnn(c2)[C@H]2CC[C@@H](N)CC2)C(Cc2c(C1)cccc2)C(=O)N
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1Cc2ccccc2CC1C(=O)N
• InChI: InChI=1S/C19H24N6O2/c20-14-5-7-15(8-6-14)25-11-16(22-23-25)19(27)24-10-13-4-2-1-3-12(13)9-17(24)18(21)26/h1-4,11,14-15,17H,5-10,20H2,(H2,21,26)/t14-,15+,17?
• InChIKey: LESPHPQIPHEWLT-FKEKPDDDSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-{1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carbonyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-{[1-(cis-4-aminocyclohexyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.392072
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3708007
• LogD (pH = 7.4): -2.0840435
• Log P: 0.6571016
• 摩尔折射率: 111.7337 cm^3
• 极化性: 38.333336 Å^3
• 极化表面积: 120.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.51
• LOG S: -1.91
• 极化表面积: 120.13 Å^2
• 可自由旋转的化学键: 3