1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 552244
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(C(=O)NC(CO)(C)C)cn1)C
• Canonical SMILES: OCC(NC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)(C)C
• InChI: InChI=1S/C22H25N5O2/c1-14-18(20(29)26-22(2,3)13-28)12-24-27(14)21-23-11-16-9-6-8-15-7-4-5-10-17(15)19(16)25-21/h4-5,7,10-12,28H,6,8-9,13H2,1-3H3,(H,26,29)
• InChIKey: GXOHOKVTNPCBHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-(1-hydroxy-2-methylpropan-2-yl)-5-methylpyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-(2-hydroxy-1,1-dimethylethyl)-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.743515
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1360195
• LogD (pH = 7.4): 3.1360283
• Log P: 3.1360285
• 摩尔折射率: 113.1495 cm^3
• 极化性: 43.128872 Å^3
• 极化表面积: 92.93 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: 6
• 质子供体: 2
• Log P: 2.76
• LOG S: -5.57
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4