N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 732565
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCCn1c(=O)c2c(c(=O)[nH]1)cccc2
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H22N6O3/c1-23-8-4-9-24-13(12-23)11-16(21-24)18(27)20-7-10-25-19(28)15-6-3-2-5-14(15)17(26)22-25/h2-3,5-6,11H,4,7-10,12H2,1H3,(H,20,27)(H,22,26)
• InChIKey: NYUDLZZIUXTDHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[2-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)ethyl]-5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.591339
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7512212
• LogD (pH = 7.4): -0.37309
• Log P: -0.22137827
• 摩尔折射率: 115.4236 cm^3
• 极化性: 38.19018 Å^3
• 极化表面积: 99.57 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: 5
• 质子供体: 2
• Log P: 1.19
• LOG S: -3.0
• 极化表面积: 105.02 Å^2
• 可自由旋转的化学键: 4