5-(2-chloro-4-methoxyphenoxymethyl)-N-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 458843
• 分子式: C18H18ClN5O3
• 平均质量: 387.82022
• 单一同位素质量: 387.10981714
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NC(c1ncncc1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NC(c1ccncn1)C
• InChI: InChI=1S/C18H18ClN5O3/c1-11(15-5-6-20-10-21-15)22-18(25)16-7-12(23-24-16)9-27-17-4-3-13(26-2)8-14(17)19/h3-8,10-11H,9H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: CJPSYRROLRZENW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[1-(pyrimidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[1-(4-pyrimidinyl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.103424
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1218426
• LogD (pH = 7.4): 2.1136684
• Log P: 2.1219718
• 摩尔折射率: 100.8184 cm^3
• 极化性: 38.05958 Å^3
• 极化表面积: 102.02 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: 6
• 质子供体: 2
• Log P: 1.98
• LOG S: -5.12
• 极化表面积: 102.02 Å^2
• 可自由旋转的化学键: 6