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

• ChemBase编号: 550741
• 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)NC(C)C)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: CC(NC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1)C
• InChI: InChI=1S/C17H26N8O/c1-12(2)20-17(26)23-7-5-13(6-8-23)16-22-21-15(25(16)14-3-4-14)9-24-11-18-10-19-24/h10-14H,3-9H2,1-2H3,(H,20,26)
• InChIKey: WZYYQGBWCYUUTD-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-(propan-2-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-isopropylpiperidine-1-carboxamide
• 别名: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-isopropylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.377714
• LogD (pH = 7.4): -0.3773614
• Log P: -0.3773569
• 摩尔折射率: 110.533 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.81
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5