4-{[({2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}methyl)amino]methyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 408981
• 分子式: C19H16FN5OS
• 平均质量: 381.4266432
• 单一同位素质量: 381.10595938
• SMILES: c1(ncc(s1)CNCc1n[nH]c(=O)c2c1cccc2)Nc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Nc1ncc(s1)CNCc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C19H16FN5OS/c20-12-4-3-5-13(8-12)23-19-22-10-14(27-19)9-21-11-17-15-6-1-2-7-16(15)18(26)25-24-17/h1-8,10,21H,9,11H2,(H,22,23)(H,25,26)
• InChIKey: HNOHIALETZLMJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[({2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}methyl)amino]methyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-{[({2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}methyl)amino]methyl}-2H-phthalazin-1-one
• 别名: 4-{[({2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}methyl)amino]methyl}phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.023473
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7476876
• LogD (pH = 7.4): 3.0146968
• Log P: 3.1260676
• 摩尔折射率: 101.9116 cm^3
• 极化性: 37.991673 Å^3
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.34
• LOG S: -3.98
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6