4-chloro-1-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 724816
• 分子式: C13H12ClN5OS
• 平均质量: 321.78528
• 单一同位素质量: 321.04510871
• SMILES: c1(c(cn(n1)C)Cl)C(=O)NCc1c(n[nH]c1)c1sccc1
• Canonical SMILES: Cn1cc(c(n1)C(=O)NCc1c[nH]nc1c1cccs1)Cl
• InChI: InChI=1S/C13H12ClN5OS/c1-19-7-9(14)12(18-19)13(20)15-5-8-6-16-17-11(8)10-3-2-4-21-10/h2-4,6-7H,5H2,1H3,(H,15,20)(H,16,17)
• InChIKey: MNNITNJPAYQVON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-1-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrazole-3-carboxamide
• 别名: 4-chloro-1-methyl-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.251454
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3041732
• LogD (pH = 7.4): 2.3041437
• Log P: 2.304198
• 摩尔折射率: 93.3234 cm^3
• 极化性: 31.559914 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.44
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4