3-ethoxy-1-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 750296
• 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)CCOCC)CC1)C)Cn1nccc1
• Canonical SMILES: CCOCCC(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H26N6O2/c1-3-25-12-7-16(24)22-10-5-14(6-11-22)17-20-19-15(21(17)2)13-23-9-4-8-18-23/h4,8-9,14H,3,5-7,10-13H2,1-2H3
• InChIKey: HKCXYCYNOAUVNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-1-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-ethoxy-1-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 1-(3-ethoxypropanoyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.40050617
• LogD (pH = 7.4): -0.4002198
• Log P: -0.40021613
• 摩尔折射率: 107.3083 cm^3
• 极化性: 35.81905 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: 0.28
• LOG S: -3.27
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7