N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 410900
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: N1=C(C(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)CCC(=O)N1
• Canonical SMILES: CN(C(=O)C1=NNC(=O)CC1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C14H21N5O2/c1-14(2,3)11-7-9(15-17-11)8-19(4)13(21)10-5-6-12(20)18-16-10/h7H,5-6,8H2,1-4H3,(H,15,17)(H,18,20)
• InChIKey: KXHRLDHAQOYWAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.641535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0567064
• LogD (pH = 7.4): 1.0572398
• Log P: 1.0572689
• 摩尔折射率: 79.2493 cm^3
• 极化性: 29.772495 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: -0.75
• LOG S: -2.0
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 4