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

• ChemBase编号: 414095
• 分子式: C16H26N8O
• 平均质量: 346.43064
• 单一同位素质量: 346.22295749
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C16H26N8O/c1-11-19-12(2)23(21-11)9-3-8-18-16(25)15-10-24(22-20-15)14-6-4-13(17)5-7-14/h10,13-14H,3-9,17H2,1-2H3,(H,18,25)/t13-,14+
• InChIKey: BPUWUIZBGFDMDD-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.747239
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.459037
• LogD (pH = 7.4): -3.0758862
• Log P: -0.42760703
• 摩尔折射率: 117.3597 cm^3
• 极化性: 35.4961 Å^3
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.39
• LOG S: -1.85
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 6