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

• ChemBase编号: 340950
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(n(c(nn1)C1CN(C(=O)Cc2cscc2)CCC1)C)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cccn1)Cc1cscc1
• InChI: InChI=1S/C18H22N6OS/c1-22-16(12-24-8-3-6-19-24)20-21-18(22)15-4-2-7-23(11-15)17(25)10-14-5-9-26-13-14/h3,5-6,8-9,13,15H,2,4,7,10-12H2,1H3
• InChIKey: DZCPBGCVTIEGRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9504902
• LogD (pH = 7.4): 0.9507704
• Log P: 0.95077395
• 摩尔折射率: 113.0806 cm^3
• 极化性: 37.842266 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.9
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5