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

• ChemBase编号: 684417
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)COC)C(=O)N(C1CCOC1)C
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)N(C1COCC1)C
• InChI: InChI=1S/C24H27N5O3/c1-28(18-10-11-32-14-18)23(30)20-13-26-29(21(20)15-31-2)24-25-12-17-8-5-7-16-6-3-4-9-19(16)22(17)27-24/h3-4,6,9,12-13,18H,5,7-8,10-11,14-15H2,1-2H3
• InChIKey: UQFXTXLCPQWBFW-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}-5-(methoxymethyl)-N-methyl-N-(oxolan-3-yl)-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}-5-(methoxymethyl)-N-methyl-N-(oxolan-3-yl)pyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-(methoxymethyl)-N-methyl-N-(tetrahydro-3-furanyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8500962
• LogD (pH = 7.4): 2.850098
• Log P: 2.850098
• 摩尔折射率: 122.6019 cm^3
• 极化性: 46.924156 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.79
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 4