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

• ChemBase编号: 653042
• 分子式: C22H25N5OS
• 平均质量: 407.5318
• 单一同位素质量: 407.17798145
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(cn1)C(=O)NCCCSC)C
• Canonical SMILES: CSCCCNC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C22H25N5OS/c1-15-19(21(28)23-11-6-12-29-2)14-25-27(15)22-24-13-17-9-5-8-16-7-3-4-10-18(16)20(17)26-22/h3-4,7,10,13-14H,5-6,8-9,11-12H2,1-2H3,(H,23,28)
• InChIKey: IHLFXTHWERMVGW-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-methyl-N-[3-(methylsulfanyl)propyl]-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-methyl-N-[3-(methylsulfanyl)propyl]pyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-methyl-N-[3-(methylthio)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.590682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.137206
• LogD (pH = 7.4): 4.1372147
• Log P: 4.137215
• 摩尔折射率: 119.6375 cm^3
• 极化性: 45.574512 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -7.03
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5