4-{1-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 727250
• 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(C(=O)N1CCC(c2n[nH]cc2C)CC1)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)N1CCC(CC1)c1n[nH]cc1C
• InChI: InChI=1S/C20H23N5O2/c1-12-11-21-22-17(12)14-7-9-25(10-8-14)20(27)13(2)18-15-5-3-4-6-16(15)19(26)24-23-18/h3-6,11,13-14H,7-10H2,1-2H3,(H,21,22)(H,24,26)
• InChIKey: DXRAYGGQBLXYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-{1-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl}-2H-phthalazin-1-one
• 别名: 4-{1-methyl-2-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.043338
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1292517
• LogD (pH = 7.4): 2.1292474
• Log P: 2.129336
• 摩尔折射率: 103.6468 cm^3
• 极化性: 38.38106 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: 1.82
• LOG S: -3.42
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3