N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 434682
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H23N5O2/c1-14-9-15(2)25(23-14)13-20(7-8-20)12-21-18(26)11-24-19(27)17-6-4-3-5-16(17)10-22-24/h3-6,9-10H,7-8,11-13H2,1-2H3,(H,21,26)
• InChIKey: KGTMPJCGOVARIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(1-oxophthalazin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.934619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2336802
• LogD (pH = 7.4): 1.236665
• Log P: 1.2367032
• 摩尔折射率: 114.4338 cm^3
• 极化性: 38.30331 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.73
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6