6-[1-ethyl-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-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: 652021
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c12c(n(nc1CO)CC)CCN(c1[nH]c(=O)c3c(n1)COc1c(C3)cccc1)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)CC
• InChI: InChI=1S/C21H23N5O3/c1-2-26-18-7-8-25(10-15(18)16(11-27)24-26)21-22-17-12-29-19-6-4-3-5-13(19)9-14(17)20(28)23-21/h3-6,27H,2,7-12H2,1H3,(H,22,23,28)
• InChIKey: HDBJLPMBBXJPRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-ethyl-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-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-[1-ethyl-3-(hydroxymethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-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-[1-ethyl-3-(hydroxymethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.968341
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.78178895
• LogD (pH = 7.4): 0.7880667
• Log P: 0.79856575
• 摩尔折射率: 120.6914 cm^3
• 极化性: 40.630924 Å^3
• 极化表面积: 91.98 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: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.9
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 3