1-methyl-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 375075
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1n[nH]c(=O)c2c1cccc2
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C17H19N5O2/c1-10(2)13-8-15(22(3)21-13)17(24)18-9-14-11-6-4-5-7-12(11)16(23)20-19-14/h4-8,10H,9H2,1-3H3,(H,18,24)(H,20,23)
• InChIKey: HPPDJOVNJCPZBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3066015
• LogD (pH = 7.4): 1.3065886
• Log P: 1.3066788
• 摩尔折射率: 102.0441 cm^3
• 极化性: 33.309467 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: 1.31
• LOG S: -2.69
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4