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

• ChemBase编号: 515450
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)Cc2cscc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)Cc1cscc1
• InChI: InChI=1S/C18H22N6OS/c1-22-16(11-23-7-5-19-13-23)20-21-18(22)15-3-2-6-24(10-15)17(25)9-14-4-8-26-12-14/h4-5,7-8,12-13,15H,2-3,6,9-11H2,1H3
• InChIKey: ICGJANQKDYNHFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(thiophen-3-yl)ethanone
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): 0.10264887
• LogD (pH = 7.4): 0.5674105
• Log P: 0.62811995
• 摩尔折射率: 102.0287 cm^3
• 极化性: 37.84836 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: 0.79
• LOG S: -2.58
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5