N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 851620
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(C(=O)Cn1nc(C)c2c(c1=O)cccc2)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C21H25N5O2/c1-14-15-8-6-7-9-16(15)21(28)26(24-14)13-20(27)25(2)12-19-17-10-4-3-5-11-18(17)22-23-19/h6-9H,3-5,10-13H2,1-2H3,(H,22,23)
• InChIKey: FGLWCDVGPHARGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.194857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9480366
• LogD (pH = 7.4): 1.948147
• Log P: 1.9481485
• 摩尔折射率: 108.4857 cm^3
• 极化性: 40.13855 Å^3
• 极化表面积: 81.66 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: 1.87
• LOG S: -3.56
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4