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

• ChemBase编号: 327382
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1n[nH]c(=O)c2c1cccc2
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C19H21N5O2/c25-18(15-10-21-23-17(15)12-6-2-1-3-7-12)20-11-16-13-8-4-5-9-14(13)19(26)24-22-16/h4-5,8-10,12H,1-3,6-7,11H2,(H,20,25)(H,21,23)(H,24,26)
• InChIKey: IFBYKDNAZROBGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.230858
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1328626
• LogD (pH = 7.4): 2.132355
• Log P: 2.1329818
• 摩尔折射率: 98.9514 cm^3
• 极化性: 36.33676 Å^3
• 极化表面积: 99.24 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: 3
• Log P: 2.15
• LOG S: -3.6
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 4