3-(4-chlorobenzoyl)-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 355706
• 分子式: C21H21ClN4O2
• 平均质量: 396.87004
• 单一同位素质量: 396.13530361
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C21H21ClN4O2/c1-25-10-3-5-19(25)17-12-18(24-23-17)21(28)26-11-2-4-15(13-26)20(27)14-6-8-16(22)9-7-14/h3,5-10,12,15H,2,4,11,13H2,1H3,(H,23,24)
• InChIKey: WTMGUQQBLMPLOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorobenzoyl)-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 3-(4-chlorobenzoyl)-1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperidine
• 别名: (4-chlorophenyl)(1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 9.347601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3392913
• LogD (pH = 7.4): 3.3346095
• Log P: 3.3393621
• 摩尔折射率: 109.6417 cm^3
• 极化性: 42.222603 Å^3
• 极化表面积: 70.99 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: 3.89
• LOG S: -6.3
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4