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

• ChemBase编号: 764065
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c12c(N3CCC(c4n[nH]cc4)CC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: [nH]1ccc(n1)C1CCN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H21N5O/c1-2-4-19-15(3-1)11-16-18(12-26-19)21-13-22-20(16)25-9-6-14(7-10-25)17-5-8-23-24-17/h1-5,8,13-14H,6-7,9-12H2,(H,23,24)
• InChIKey: ZSKYAMNQFCATTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-pyrazol-3-yl)piperidin-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-[4-(1H-pyrazol-3-yl)piperidin-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-[4-(1H-pyrazol-3-yl)piperidin-1-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 15.139499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2170827
• LogD (pH = 7.4): 3.2242234
• Log P: 3.2243152
• 摩尔折射率: 101.7723 cm^3
• 极化性: 37.617153 Å^3
• 极化表面积: 66.93 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: 2.47
• LOG S: -4.95
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 2