8-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene

• ChemBase编号: 724977
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(c(C(=O)N3CCC(c4c(cn[nH]4)CC)CC3)c3c(n1)CCC3)c(no2)C
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1c2CCCc2nc2c1c(C)no2
• InChI: InChI=1S/C21H25N5O2/c1-3-13-11-22-24-19(13)14-7-9-26(10-8-14)21(27)18-15-5-4-6-16(15)23-20-17(18)12(2)25-28-20/h11,14H,3-10H2,1-2H3,(H,22,24)
• InChIKey: WNTZKVSKDQMKAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene
• IUPAC传统名: 8-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene
• 别名: 4-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-3-methyl-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridine

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1926942
• LogD (pH = 7.4): 2.1928318
• Log P: 2.1928334
• 摩尔折射率: 107.6138 cm^3
• 极化性: 40.01673 Å^3
• 极化表面积: 87.91 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: 1
• Log P: 1.93
• LOG S: -3.61
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3