N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 639553
• 分子式: C19H17ClN6O
• 平均质量: 380.83088
• 单一同位素质量: 380.11523687
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1c(n[nH]c1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C19H17ClN6O/c1-26-8-2-3-17(26)15-9-16(24-23-15)19(27)21-10-13-11-22-25-18(13)12-4-6-14(20)7-5-12/h2-9,11H,10H2,1H3,(H,21,27)(H,22,25)(H,23,24)
• InChIKey: AGTCMGXSPFXLAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.372441
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1939807
• LogD (pH = 7.4): 3.1896703
• Log P: 3.1941617
• 摩尔折射率: 105.7642 cm^3
• 极化性: 41.43878 Å^3
• 极化表面积: 91.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.14
• LOG S: -3.8
• 极化表面积: 91.39 Å^2
• 可自由旋转的化学键: 5