N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 331073
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)c1n[nH]c(=O)c2c1cccc2
• Canonical SMILES: CCC(n1nc(cc1NC(=O)c1n[nH]c(=O)c2c1cccc2)C)CC
• InChI: InChI=1S/C18H21N5O2/c1-4-12(5-2)23-15(10-11(3)22-23)19-18(25)16-13-8-6-7-9-14(13)17(24)21-20-16/h6-10,12H,4-5H2,1-3H3,(H,19,25)(H,21,24)
• InChIKey: HOIHDHYAYCZNSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-4-oxo-3H-phthalazine-1-carboxamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.794225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6953356
• LogD (pH = 7.4): 2.6957169
• Log P: 2.6958792
• 摩尔折射率: 107.0321 cm^3
• 极化性: 35.334248 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.37
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5