4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide

• ChemBase编号: 465763
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: c1(n(c(nn1)C1CCN(C(=O)NCCC)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: CCCNC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1
• InChI: InChI=1S/C17H26N8O/c1-2-7-19-17(26)23-8-5-13(6-9-23)16-22-21-15(25(16)14-3-4-14)10-24-12-18-11-20-24/h11-14H,2-10H2,1H3,(H,19,26)
• InChIKey: RIMYZPJIGPVJES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide
• IUPAC传统名: 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide
• 别名: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.083709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2717667
• LogD (pH = 7.4): -0.271414
• Log P: -0.2714095
• 摩尔折射率: 110.6382 cm^3
• 极化性: 36.512676 Å^3
• 极化表面积: 93.76 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: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.97
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 6