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

• ChemBase编号: 655550
• 分子式: C24H23N5O2
• 平均质量: 413.47172
• 单一同位素质量: 413.185175
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(C(=O)NC(c2occc2)C)cn1)C
• Canonical SMILES: CC(c1ccco1)NC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C24H23N5O2/c1-15(21-11-6-12-31-21)27-23(30)20-14-26-29(16(20)2)24-25-13-18-9-5-8-17-7-3-4-10-19(17)22(18)28-24/h3-4,6-7,10-15H,5,8-9H2,1-2H3,(H,27,30)
• InChIKey: RTLOANYXUDMSQD-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-(furan-2-yl)ethyl]-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-(furan-2-yl)ethyl]-5-methylpyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-[1-(2-furyl)ethyl]-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.469006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3302646
• LogD (pH = 7.4): 4.330273
• Log P: 4.3302736
• 摩尔折射率: 119.2225 cm^3
• 极化性: 45.281857 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 4.07
• LOG S: -6.75
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4