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

• ChemBase编号: 356603
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C18H21N5O3/c1-23(7-6-13-10-19-20-11-13)18(24)17-8-14(21-22-17)12-26-16-5-3-4-15(9-16)25-2/h3-5,8-11H,6-7,12H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: ZXIYQCHCDQTKIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.088096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6075695
• LogD (pH = 7.4): 1.6068529
• Log P: 1.6077226
• 摩尔折射率: 98.7167 cm^3
• 极化性: 36.56393 Å^3
• 极化表面积: 96.13 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: 2
• Log P: -0.01
• LOG S: -3.09
• 极化表面积: 96.13 Å^2
• 可自由旋转的化学键: 8