2-(1-methyl-1H-pyrazol-3-yl)-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 493796
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(C(=O)N2C(c3nn(cc3)C)CCCC2)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCCCC1c1ccn(n1)C
• InChI: InChI=1S/C18H21N5OS/c1-12-6-7-17(25-12)14-11-15(20-19-14)18(24)23-9-4-3-5-16(23)13-8-10-22(2)21-13/h6-8,10-11,16H,3-5,9H2,1-2H3,(H,19,20)
• InChIKey: IZWIAPNXOLQRIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrazol-3-yl)-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 2-(1-methylpyrazol-3-yl)-1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]piperidine
• 别名: 2-(1-methyl-1H-pyrazol-3-yl)-1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 8.954727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2474449
• LogD (pH = 7.4): 3.2359889
• Log P: 3.2476354
• 摩尔折射率: 110.0862 cm^3
• 极化性: 37.995163 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: 1.05
• LOG S: -2.69
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3