N-methyl-4-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 383176
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N(Cc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(=O)c2c1cccc2)Cc1ccccn1
• InChI: InChI=1S/C16H14N4O2/c1-20(10-11-6-4-5-9-17-11)16(22)14-12-7-2-3-8-13(12)15(21)19-18-14/h2-9H,10H2,1H3,(H,19,21)
• InChIKey: YOGAOYXNVIBRAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-methyl-4-oxo-N-(pyridin-2-ylmethyl)-3H-phthalazine-1-carboxamide
• 别名: N-methyl-4-oxo-N-(2-pyridinylmethyl)-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.8095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0056226
• LogD (pH = 7.4): 1.022933
• Log P: 1.0233103
• 摩尔折射率: 81.3403 cm^3
• 极化性: 30.421091 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.13
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3