1-[(1s,4s)-4-aminocyclohexyl]-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 727582
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H28N6O/c21-17-5-7-18(8-6-17)26-14-19(23-24-26)20(27)22-10-12-25-11-9-15-3-1-2-4-16(15)13-25/h1-4,14,17-18H,5-13,21H2,(H,22,27)/t17-,18+
• InChIKey: KYWXMZLZZCTUGC-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1s,4s)-4-aminocyclohexyl]-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.732195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3030946
• LogD (pH = 7.4): -1.446092
• Log P: 1.3962418
• 摩尔折射率: 117.204 cm^3
• 极化性: 40.389133 Å^3
• 极化表面积: 89.07 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: 5
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.49
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5