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

• ChemBase编号: 764933
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: c1(n(c(nn1)C1CCN(C(=O)NCC)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1
• InChI: InChI=1S/C16H24N8O/c1-2-18-16(25)22-7-5-12(6-8-22)15-21-20-14(24(15)13-3-4-13)9-23-11-17-10-19-23/h10-13H,2-9H2,1H3,(H,18,25)
• InChIKey: HWZZCFFIXRIZDF-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-ethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide
• 别名: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.032736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.79428893
• LogD (pH = 7.4): -0.79393643
• Log P: -0.7939319
• 摩尔折射率: 106.1142 cm^3
• 极化性: 34.682102 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: -0.72
• LOG S: -2.41
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5