5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-(1,1-dioxo-1λ6-thiolan-3-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 335777
• 分子式: C24H25N5O3S
• 平均质量: 463.552
• 单一同位素质量: 463.16781069
• SMILES: n1(c(c(C(=O)NC2CS(=O)(=O)CC2)cn1)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C24H25N5O3S/c30-23(27-18-10-11-33(31,32)14-18)20-13-26-29(22(20)16-8-9-16)24-25-12-17-6-3-5-15-4-1-2-7-19(15)21(17)28-24/h1-2,4,7,12-13,16,18H,3,5-6,8-11,14H2,(H,27,30)
• InChIKey: CELSOXIVLAIAFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-(1,1-dioxo-1λ^6-thiolan-3-yl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-(1,1-dioxidotetrahydro-3-thienyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.580686
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.332825
• LogD (pH = 7.4): 2.3328314
• Log P: 2.3328319
• 摩尔折射率: 125.5446 cm^3
• 极化性: 48.918987 Å^3
• 极化表面积: 106.84 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: 7
• 质子供体: 1
• Log P: 1.59
• LOG S: -6.09
• 极化表面积: 106.84 Å^2
• 可自由旋转的化学键: 4