3-(1-methyl-1H-imidazole-2-carbonyl)-1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 438399
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(C(=O)N2CC(C(=O)c3n(ccn3)C)CCC2)cc(n[nH]1)c1cscc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cscc1)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C18H19N5O2S/c1-22-7-5-19-17(22)16(24)12-3-2-6-23(10-12)18(25)15-9-14(20-21-15)13-4-8-26-11-13/h4-5,7-9,11-12H,2-3,6,10H2,1H3,(H,20,21)
• InChIKey: QPHFPSLLSYGEOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]piperidine
• 别名: (1-methyl-1H-imidazol-2-yl)(1-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 9.241083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7586683
• LogD (pH = 7.4): 1.7686765
• Log P: 1.7749491
• 摩尔折射率: 99.7384 cm^3
• 极化性: 38.161217 Å^3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.12
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4