4-{1-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 409856
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(n(nc(n1)C1CC1)c1c(cncc1)C)C(c1n[nH]c(=O)c2c1cccc2)C
• Canonical SMILES: CC(c1n[nH]c(=O)c2c1cccc2)c1nc(nn1c1ccncc1C)C1CC1
• InChI: InChI=1S/C21H20N6O/c1-12-11-22-10-9-17(12)27-20(23-19(26-27)14-7-8-14)13(2)18-15-5-3-4-6-16(15)21(28)25-24-18/h3-6,9-11,13-14H,7-8H2,1-2H3,(H,25,28)
• InChIKey: GAKZWKKKBDKBDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-{1-[5-cyclopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]ethyl}-2H-phthalazin-1-one
• 别名: 4-{1-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.047901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4653924
• LogD (pH = 7.4): 3.0214026
• Log P: 3.4575584
• 摩尔折射率: 107.2136 cm^3
• 极化性: 40.03649 Å^3
• 极化表面积: 85.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.93
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4