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

• ChemBase编号: 639703
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(CC)cccc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCc1ccccc1CN1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C22H30N6/c1-3-18-8-5-6-9-20(18)16-26-14-10-19(11-15-26)22-25-24-21(28(22)4-2)17-27-13-7-12-23-27/h5-9,12-13,19H,3-4,10-11,14-17H2,1-2H3
• InChIKey: UIRDYPDKKQNHDD-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-[(2-ethylphenyl)methyl]piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2-ethylphenyl)methyl]piperidine
• 别名: 1-(2-ethylbenzyl)-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24908271
• LogD (pH = 7.4): 1.3034822
• Log P: 2.9924614
• 摩尔折射率: 126.1391 cm^3
• 极化性: 42.99773 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.75
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7