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

• ChemBase编号: 561176
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NC(c1c([nH]nc1C)C)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NC(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H23N5O3/c1-11(18-12(2)21-22-13(18)3)20-19(25)17-8-14(23-24-17)10-27-16-7-5-6-15(9-16)26-4/h5-9,11H,10H2,1-4H3,(H,20,25)(H,21,22)(H,23,24)
• InChIKey: LZYILOHBUOFPRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.104875
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8400689
• LogD (pH = 7.4): 1.8345826
• Log P: 1.8428918
• 摩尔折射率: 103.225 cm^3
• 极化性: 38.24209 Å^3
• 极化表面积: 104.92 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: 5
• 质子供体: 3
• Log P: 2.42
• LOG S: -5.14
• 极化表面积: 104.92 Å^2
• 可自由旋转的化学键: 6