6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one

• ChemBase编号: 519239
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)c1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C20H21N5O2/c1-12-7-13(2)25(23-12)15-9-24(10-15)20-21-17-11-27-18-6-4-3-5-14(18)8-16(17)19(26)22-20/h3-7,15H,8-11H2,1-2H3,(H,21,22,26)
• InChIKey: CWKRIEAJXIJKRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• IUPAC传统名: 6-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• 别名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.971191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6812642
• LogD (pH = 7.4): 1.6825248
• Log P: 1.6928688
• 摩尔折射率: 113.2704 cm^3
• 极化性: 38.081764 Å^3
• 极化表面积: 71.75 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.73
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 2