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

• ChemBase编号: 747597
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1nn(c(=O)c2c1cccc2)C
• Canonical SMILES: O=C(c1nn(C)c(=O)c2c1cccc2)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C19H21N5O2/c1-11-10-20-24(12(2)13-8-9-13)17(11)21-18(25)16-14-6-4-5-7-15(14)19(26)23(3)22-16/h4-7,10,12-13H,8-9H2,1-3H3,(H,21,25)
• InChIKey: FBADSMUIYONKHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.116955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.680275
• LogD (pH = 7.4): 2.6803296
• Log P: 2.680331
• 摩尔折射率: 110.5239 cm^3
• 极化性: 36.452415 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 0.93
• LOG S: -2.56
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 4