N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 545282
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)NCc1nc2c([nH]1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CNC(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C18H15N5O2/c1-10-6-7-13-14(8-10)21-15(20-13)9-19-18(25)16-11-4-2-3-5-12(11)17(24)23-22-16/h2-8H,9H2,1H3,(H,19,25)(H,20,21)(H,23,24)
• InChIKey: CFWXRROVWIISEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
• 别名: N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.751907
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5342481
• LogD (pH = 7.4): 1.8035531
• Log P: 1.8086809
• 摩尔折射率: 92.4014 cm^3
• 极化性: 35.541695 Å^3
• 极化表面积: 99.24 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: 3
• Log P: 2.0
• LOG S: -3.34
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 3