4-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 509200
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C20H23N5O2/c1-12(2)16-11-17(22-21-16)13-7-9-25(10-8-13)20(27)18-14-5-3-4-6-15(14)19(26)24-23-18/h3-6,11-13H,7-10H2,1-2H3,(H,21,22)(H,24,26)
• InChIKey: CBQAECRXGWKTBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2H-phthalazin-1-one
• 别名: 4-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 10.809544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2265553
• LogD (pH = 7.4): 2.2271907
• Log P: 2.2273507
• 摩尔折射率: 103.6272 cm^3
• 极化性: 38.372574 Å^3
• 极化表面积: 90.45 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: 2
• Log P: 1.86
• LOG S: -3.45
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3