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

• ChemBase编号: 696568
• 分子式: C17H18ClN5O3
• 平均质量: 375.80952
• 单一同位素质量: 375.10981714
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCCc1c[nH]nc1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C17H18ClN5O3/c1-25-13-2-3-16(14(18)7-13)26-10-12-6-15(23-22-12)17(24)19-5-4-11-8-20-21-9-11/h2-3,6-9H,4-5,10H2,1H3,(H,19,24)(H,20,21)(H,22,23)
• InChIKey: NCSXECDWVRVBNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.114026
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9878459
• LogD (pH = 7.4): 1.9799846
• Log P: 1.9880912
• 摩尔折射率: 98.6248 cm^3
• 极化性: 36.668858 Å^3
• 极化表面积: 104.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.86
• LOG S: -2.67
• 极化表面积: 104.92 Å^2
• 可自由旋转的化学键: 8