1-methyl-N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 403912
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCN1N=C(CCC1=O)c1ccccc1
• Canonical SMILES: O=C1CCC(=NN1CCNC(=O)c1cc(nn1C)C(C)C)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-14(2)17-13-18(24(3)22-17)20(27)21-11-12-25-19(26)10-9-16(23-25)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3,(H,21,27)
• InChIKey: ULJLJPMTYJTUSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[2-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.415167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8246869
• LogD (pH = 7.4): 1.8247795
• Log P: 1.8247807
• 摩尔折射率: 115.168 cm^3
• 极化性: 39.032513 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.64
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 6