1-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]-3-(1H-pyrazol-5-yl)piperidine

• ChemBase编号: 602423
• 分子式: C16H16F3N5OS
• 平均质量: 383.3913496
• 单一同位素质量: 383.10276582
• SMILES: c12c(nn(c1sc(c2)C(=O)N1CC(c2[nH]ncc2)CCC1)C)C(F)(F)F
• Canonical SMILES: O=C(c1cc2c(s1)n(nc2C(F)(F)F)C)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C16H16F3N5OS/c1-23-15-10(13(22-23)16(17,18)19)7-12(26-15)14(25)24-6-2-3-9(8-24)11-4-5-20-21-11/h4-5,7,9H,2-3,6,8H2,1H3,(H,20,21)
• InChIKey: CUOBZVOLUMQBRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]-3-(1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carbonyl]-3-(2H-pyrazol-3-yl)piperidine
• 别名: 1-methyl-5-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.548873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7086775
• LogD (pH = 7.4): 2.708835
• Log P: 2.7088373
• 摩尔折射率: 101.9057 cm^3
• 极化性: 33.4011 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.24
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2