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

• ChemBase编号: 401935
• 分子式: C16H16ClN5O2
• 平均质量: 345.78354
• 单一同位素质量: 345.09925246
• SMILES: c1(n(ncc1C)Cc1cc(Cl)ccc1)NC(=O)C1=NNC(=O)CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)Nc1c(C)cnn1Cc1cccc(c1)Cl
• InChI: InChI=1S/C16H16ClN5O2/c1-10-8-18-22(9-11-3-2-4-12(17)7-11)15(10)19-16(24)13-5-6-14(23)21-20-13/h2-4,7-8H,5-6,9H2,1H3,(H,19,24)(H,21,23)
• InChIKey: MYNALYPFLZJQHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-{2-[(3-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[1-(3-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.630227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3306313
• LogD (pH = 7.4): 2.3306634
• Log P: 2.3306868
• 摩尔折射率: 102.0549 cm^3
• 极化性: 33.808796 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.46
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 4