N-methyl-6-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 374252
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: c1(n[nH]c(c1)CN(C(=O)C1=NNC(=O)CC1)C)c1sccc1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C14H15N5O2S/c1-19(14(21)10-4-5-13(20)18-16-10)8-9-7-11(17-15-9)12-3-2-6-22-12/h2-3,6-7H,4-5,8H2,1H3,(H,15,17)(H,18,20)
• InChIKey: HUNOBDAHMNFNJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.604491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93655825
• LogD (pH = 7.4): 0.93656147
• Log P: 0.936586
• 摩尔折射率: 82.6095 cm^3
• 极化性: 32.09039 Å^3
• 极化表面积: 90.45 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: -0.7
• LOG S: -2.23
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 4