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

• ChemBase编号: 731085
• 分子式: C19H26N6S
• 平均质量: 370.51494
• 单一同位素质量: 370.19396586
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(ccs2)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1sccc1C)Cn1cccn1
• InChI: InChI=1S/C19H26N6S/c1-3-25-18(14-24-9-4-8-20-24)21-22-19(25)16-5-10-23(11-6-16)13-17-15(2)7-12-26-17/h4,7-9,12,16H,3,5-6,10-11,13-14H2,1-2H3
• InChIKey: RMJRPZXGMJQENM-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-[(3-methylthiophen-2-yl)methyl]piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methylthiophen-2-yl)methyl]piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(3-methyl-2-thienyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7850189
• LogD (pH = 7.4): 0.7626461
• Log P: 2.4607742
• 摩尔折射率: 118.428 cm^3
• 极化性: 39.804756 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.97
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6