4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase编号: 551920
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(nc(cc1C)C)C1CN(c2c3Cc4c(OCc3ncn2)cccc4)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C21H23N5O/c1-14-9-15(2)26(24-14)17-7-8-25(11-17)21-18-10-16-5-3-4-6-20(16)27-12-19(18)22-13-23-21/h3-6,9,13,17H,7-8,10-12H2,1-2H3
• InChIKey: XXWWZYDNQWROEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• 别名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.018861
• LogD (pH = 7.4): 3.0276601
• Log P: 3.0277731
• 摩尔折射率: 116.9974 cm^3
• 极化性: 39.299145 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 2.59
• LOG S: -5.16
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 2