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

• ChemBase编号: 517957
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C18H24N6O/c19-12-5-7-13(8-6-12)24-10-16(22-23-24)18(25)21-15-9-11-3-1-2-4-14(11)17(15)20/h1-4,10,12-13,15,17H,5-9,19-20H2,(H,21,25)/t12-,13+,15-,17-/m0/s1
• InChIKey: OTUXFZBUMNLBHJ-YXPYIKCWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.827201
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.9715524
• LogD (pH = 7.4): -3.2009149
• Log P: 0.71017087
• 摩尔折射率: 106.4751 cm^3
• 极化性: 36.784046 Å^3
• 极化表面积: 111.85 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: -0.28
• LOG S: -2.75
• 极化表面积: 111.85 Å^2
• 可自由旋转的化学键: 3