N-(2-methoxyethyl)-3-(3-methoxyphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 844315
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CCOC)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COCCN(C(=O)c1c[nH]nc1c1cccc(c1)OC)Cc1cnn(c1)C
• InChI: InChI=1S/C19H23N5O3/c1-23-12-14(10-21-23)13-24(7-8-26-2)19(25)17-11-20-22-18(17)15-5-4-6-16(9-15)27-3/h4-6,9-12H,7-8,13H2,1-3H3,(H,20,22)
• InChIKey: PFGJENAPNPSFOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-(3-methoxyphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-3-(3-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: N-(2-methoxyethyl)-3-(3-methoxyphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.581893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5560769
• LogD (pH = 7.4): 1.5558995
• Log P: 1.5561843
• 摩尔折射率: 114.4041 cm^3
• 极化性: 39.663315 Å^3
• 极化表面积: 85.27 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: 1
• Log P: 1.87
• LOG S: -3.49
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 8