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

• ChemBase编号: 831756
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NC1Cc2c(CC1)cccc2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H25N5O/c20-15-6-9-17(10-7-15)24-12-18(22-23-24)19(25)21-16-8-5-13-3-1-2-4-14(13)11-16/h1-4,12,15-17H,5-11,20H2,(H,21,25)/t15-,16?,17+
• InChIKey: GDNZKYWBRMVEEK-KXOWAINCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.849638
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.68444854
• LogD (pH = 7.4): -0.3965654
• Log P: 2.1854906
• 摩尔折射率: 108.2111 cm^3
• 极化性: 37.098614 Å^3
• 极化表面积: 85.83 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: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.95
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 3