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

• ChemBase编号: 610579
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1(n(c(nn1)C1CCN(C(=O)OC(C)C)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: CC(OC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1)C
• InChI: InChI=1S/C17H25N7O2/c1-12(2)26-17(25)22-7-5-13(6-8-22)16-21-20-15(24(16)14-3-4-14)9-23-11-18-10-19-23/h10-14H,3-9H2,1-2H3
• InChIKey: HMALMWYOZCTSRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: isopropyl 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: isopropyl 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3514468
• LogD (pH = 7.4): 0.35179922
• Log P: 0.35180372
• 摩尔折射率: 108.5832 cm^3
• 极化性: 36.0883 Å^3
• 极化表面积: 90.96 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: 0
• Log P: -0.34
• LOG S: -2.84
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 6