4-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 426814
• 分子式: C18H15N7O2
• 平均质量: 361.3574
• 单一同位素质量: 361.12872276
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1Cc2nc([nH]c2CC1)c1c[nH]nc1
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C18H15N7O2/c26-17-12-4-2-1-3-11(12)15(23-24-17)18(27)25-6-5-13-14(9-25)22-16(21-13)10-7-19-20-8-10/h1-4,7-8H,5-6,9H2,(H,19,20)(H,21,22)(H,24,26)
• InChIKey: MWPFVZXUNHSPJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-2H-phthalazin-1-one
• 别名: 4-{[2-(1H-pyrazol-4-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 10.634272
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.07301353
• LogD (pH = 7.4): 0.18084934
• Log P: 0.18265516
• 摩尔折射率: 108.5385 cm^3
• 极化性: 36.35331 Å^3
• 极化表面积: 119.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.05
• LOG S: -3.1
• 极化表面积: 123.42 Å^2
• 可自由旋转的化学键: 2