N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 334001
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C18H23N5O2/c19-12-5-7-13(8-6-12)23-10-15(21-22-23)18(25)20-17-14-4-2-1-3-11(14)9-16(17)24/h1-4,10,12-13,16-17,24H,5-9,19H2,(H,20,25)/t12-,13+,16-,17+/m0/s1
• InChIKey: DJZKWEAHLGXXGO-UWWPHRKUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.787691
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.048009
• LogD (pH = 7.4): -1.7599473
• Log P: 0.8145326
• 摩尔折射率: 104.8176 cm^3
• 极化性: 35.891796 Å^3
• 极化表面积: 106.06 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: 3
• Log P: -0.3
• LOG S: -2.74
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 3