14-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 574704
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1c(n2nccc2)c(cc(c1)C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc(C)cc(c1n1cccn1)C)n1c(n2)cccc1
• InChI: InChI=1S/C22H21N5O/c1-14-10-15(2)21(27-9-5-7-24-27)16(11-14)17-12-20(28)23-13-18-22(17)26-8-4-3-6-19(26)25-18/h3-11,17H,12-13H2,1-2H3,(H,23,28)
• InChIKey: XJURCRRBHXKKKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-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: 14.098809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1110659
• LogD (pH = 7.4): 2.4596858
• Log P: 2.4668307
• 摩尔折射率: 109.6385 cm^3
• 极化性: 41.323742 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.03
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2