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

• ChemBase编号: 735680
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c1(n(c(nn1)C1CCN(C(=O)C2(COC)CCC2)CC1)CC)Cn1nccc1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C20H30N6O2/c1-3-26-17(14-25-11-5-10-21-25)22-23-18(26)16-6-12-24(13-7-16)19(27)20(15-28-2)8-4-9-20/h5,10-11,16H,3-4,6-9,12-15H2,1-2H3
• InChIKey: XXWGUJODSFMMRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[1-(methoxymethyl)cyclobutanecarbonyl]piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-{[1-(methoxymethyl)cyclobutyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6793453
• LogD (pH = 7.4): 0.67962366
• Log P: 0.67962724
• 摩尔折射率: 119.1826 cm^3
• 极化性: 40.60298 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: 0.84
• LOG S: -2.73
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7