N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 661004
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: N1=C(C(=O)NCc2c(n[nH]c2)c2ccc(cc2)OC)CCC(=O)N1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C16H17N5O3/c1-24-12-4-2-10(3-5-12)15-11(9-18-21-15)8-17-16(23)13-6-7-14(22)20-19-13/h2-5,9H,6-8H2,1H3,(H,17,23)(H,18,21)(H,20,22)
• InChIKey: ADWBDKMLZNZCTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.63645
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8579587
• LogD (pH = 7.4): 0.85806555
• Log P: 0.85808957
• 摩尔折射率: 87.4086 cm^3
• 极化性: 34.073174 Å^3
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.68
• LOG S: -2.32
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 5