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

• ChemBase编号: 369329
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(c(nn(c1C)C)C)C(NC(=O)c1n[nH]c(c1)COc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NC(c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C20H25N5O3/c1-12(19-13(2)24-25(4)14(19)3)21-20(26)18-9-15(22-23-18)11-28-17-8-6-7-16(10-17)27-5/h6-10,12H,11H2,1-5H3,(H,21,26)(H,22,23)
• InChIKey: CTYBYBPVXBIZDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.104965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9644647
• LogD (pH = 7.4): 1.9582691
• Log P: 1.9665679
• 摩尔折射率: 118.441 cm^3
• 极化性: 39.998814 Å^3
• 极化表面积: 94.06 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: 2.43
• LOG S: -5.82
• 极化表面积: 94.06 Å^2
• 可自由旋转的化学键: 6