1-{4-[4-ethyl-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: 866159
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Cc2cscc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cc1cscc1)Cn1cccn1
• InChI: InChI=1S/C19H24N6OS/c1-2-25-17(13-24-8-3-7-20-24)21-22-19(25)16-4-9-23(10-5-16)18(26)12-15-6-11-27-14-15/h3,6-8,11,14,16H,2,4-5,9-10,12-13H2,1H3
• InChIKey: JFNDTDSPXMESDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-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-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(thiophen-3-yl)ethanone
• 别名: 4-[4-ethyl-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): 1.151393
• LogD (pH = 7.4): 1.1516709
• Log P: 1.1516744
• 摩尔折射率: 117.9832 cm^3
• 极化性: 39.676216 Å^3
• 极化表面积: 68.84 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: 1.66
• LOG S: -3.42
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6