N-[(5-chloro-2-propoxyphenyl)methyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 770628
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCc1c(ccc(c1)Cl)OCCC
• Canonical SMILES: CCCOc1ccc(cc1CNC(=O)c1[nH]nc(c1)c1ccncc1)Cl
• InChI: InChI=1S/C19H19ClN4O2/c1-2-9-26-18-4-3-15(20)10-14(18)12-22-19(25)17-11-16(23-24-17)13-5-7-21-8-6-13/h3-8,10-11H,2,9,12H2,1H3,(H,22,25)(H,23,24)
• InChIKey: CERIQUPYPFKBIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-propoxyphenyl)methyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-chloro-2-propoxyphenyl)methyl]-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(5-chloro-2-propoxybenzyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.334446
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.128357
• LogD (pH = 7.4): 3.1323159
• Log P: 3.1373274
• 摩尔折射率: 101.3585 cm^3
• 极化性: 39.51824 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.21
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7