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

• ChemBase编号: 783557
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)CCc2sccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)CCc1cccs1
• InChI: InChI=1S/C19H24N6OS/c1-23-17(13-24-10-8-20-14-24)21-22-19(23)15-4-2-9-25(12-15)18(26)7-6-16-5-3-11-27-16/h3,5,8,10-11,14-15H,2,4,6-7,9,12-13H2,1H3
• InChIKey: SKJOMTYNZTUDPQ-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}-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[3-(2-thienyl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.67965686
• LogD (pH = 7.4): 1.1444186
• Log P: 1.2051281
• 摩尔折射率: 106.5678 cm^3
• 极化性: 39.684742 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: 1.31
• LOG S: -3.12
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6