N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 440392
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H25N5O2/c1-13-15-8-6-7-9-16(15)19(27)25(23-13)12-18(26)24(5)11-14-10-17(22-21-14)20(2,3)4/h6-10H,11-12H2,1-5H3,(H,21,22)
• InChIKey: NFDZQNRFQZPMLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.385436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0561056
• LogD (pH = 7.4): 2.0566607
• Log P: 2.0566678
• 摩尔折射率: 105.0646 cm^3
• 极化性: 39.09862 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 1.31
• LOG S: -3.0
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5