N,6-dimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide

• ChemBase编号: 433348
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c12c(c(C(=O)N(Cc3cn(nc3)c3ccccc3)C)c3c(n1)CCC3)c(no2)C
• Canonical SMILES: CN(C(=O)c1c2CCCc2nc2c1c(C)no2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H21N5O2/c1-14-19-20(17-9-6-10-18(17)24-21(19)29-25-14)22(28)26(2)12-15-11-23-27(13-15)16-7-4-3-5-8-16/h3-5,7-8,11,13H,6,9-10,12H2,1-2H3
• InChIKey: GLUPVGWRBYLBCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
• IUPAC传统名: N,6-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
• 别名: N,3-dimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6276815
• LogD (pH = 7.4): 2.627714
• Log P: 2.6277144
• 摩尔折射率: 110.5184 cm^3
• 极化性: 41.864174 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.71
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4