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

• ChemBase编号: 599730
• 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)N[C@@H]1c2c(CCC1)cccc2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N[C@H]1CCCc2c1cccc2
• InChI: InChI=1S/C19H25N5O/c20-14-8-10-15(11-9-14)24-12-18(22-23-24)19(25)21-17-7-3-5-13-4-1-2-6-16(13)17/h1-2,4,6,12,14-15,17H,3,5,7-11,20H2,(H,21,25)/t14-,15+,17-/m0/s1
• InChIKey: BGINCUAXEZRLGO-UXLLHSPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.837587
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.52854025
• LogD (pH = 7.4): -0.24062395
• Log P: 2.3400438
• 摩尔折射率: 108.0571 cm^3
• 极化性: 37.02129 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: 1.46
• LOG S: -2.92
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 3