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

• ChemBase编号: 708026
• 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)N(C)C)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: CN(C(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1)C
• InChI: InChI=1S/C16H24N8O/c1-21(2)16(25)22-7-5-12(6-8-22)15-20-19-14(24(15)13-3-4-13)9-23-11-17-10-18-23/h10-13H,3-9H2,1-2H3
• InChIKey: HFZVJPIEYKZCKI-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,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.92742085
• LogD (pH = 7.4): -0.9270683
• Log P: -0.92706376
• 摩尔折射率: 106.2623 cm^3
• 极化性: 34.682102 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.85
• LOG S: -2.29
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 4