14-(4-chloro-1-methyl-1H-indazol-3-yl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 483275
• 分子式: C19H16ClN5O
• 平均质量: 365.81624
• 单一同位素质量: 365.10433784
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)C1c2c(nc3n2cccc3)CNC(=O)C1
• Canonical SMILES: O=C1NCc2c(C(C1)c1nn(c3c1c(Cl)ccc3)C)n1c(n2)cccc1
• InChI: InChI=1S/C19H16ClN5O/c1-24-14-6-4-5-12(20)17(14)18(23-24)11-9-16(26)21-10-13-19(11)25-8-3-2-7-15(25)22-13/h2-8,11H,9-10H2,1H3,(H,21,26)
• InChIKey: YAZRWHRQFLINEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(4-chloro-1-methyl-1H-indazol-3-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(4-chloro-1-methylindazol-3-yl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(4-chloro-1-methyl-1H-indazol-3-yl)-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 13.325311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2654533
• LogD (pH = 7.4): 1.6058918
• Log P: 1.6127889
• 摩尔折射率: 110.7554 cm^3
• 极化性: 38.668488 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -4.32
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 1