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

• ChemBase编号: 459905
• 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)OCCC)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: CCCOC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1
• InChI: InChI=1S/C17H25N7O2/c1-2-9-26-17(25)22-7-5-13(6-8-22)16-21-20-15(24(16)14-3-4-14)10-23-12-18-11-19-23/h11-14H,2-10H2,1H3
• InChIKey: SQSWLHXCXRWYAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 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: propyl 4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: propyl 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): 0.45739418
• LogD (pH = 7.4): 0.4577466
• Log P: 0.4577511
• 摩尔折射率: 108.6884 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.15
• LOG S: -3.0
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 7