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

• ChemBase编号: 533972
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(n(c(nn1)C1CCN(C(=O)OCCC)CC1)CC)Cn1nccc1
• Canonical SMILES: CCCOC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C17H26N6O2/c1-3-12-25-17(24)21-10-6-14(7-11-21)16-20-19-15(23(16)4-2)13-22-9-5-8-18-22/h5,8-9,14H,3-4,6-7,10-13H2,1-2H3
• InChIKey: QJTQOKUJRSBXBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0352328
• LogD (pH = 7.4): 1.0355107
• Log P: 1.0355141
• 摩尔折射率: 107.0517 cm^3
• 极化性: 35.818867 Å^3
• 极化表面积: 78.07 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: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.95
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7