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

• ChemBase编号: 482323
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n12c3c(nc1cc(cc2)C)CNC(=O)CC3c1ccc(Cn2nccc2)cc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1)Cn1cccn1)n1c(n2)cc(cc1)C
• InChI: InChI=1S/C22H21N5O/c1-15-7-10-27-20(11-15)25-19-13-23-21(28)12-18(22(19)27)17-5-3-16(4-6-17)14-26-9-2-8-24-26/h2-11,18H,12-14H2,1H3,(H,23,28)
• InChIKey: HXXNOJIEPYKXDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-14-[4-(1H-pyrazol-1-ylmethyl)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 5-methyl-14-[4-(pyrazol-1-ylmethyl)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 9-methyl-5-[4-(1H-pyrazol-1-ylmethyl)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: 14.018036
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6478031
• LogD (pH = 7.4): 2.012274
• Log P: 2.0199242
• 摩尔折射率: 119.7516 cm^3
• 极化性: 40.642147 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.26
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3