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

• ChemBase编号: 755799
• 分子式: C26H32N6O
• 平均质量: 444.57188
• 单一同位素质量: 444.26375967
• SMILES: n1(c(c(cn1)C(=O)NCCN(CC)CC)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: CCN(CCNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)CC
• InChI: InChI=1S/C26H32N6O/c1-3-31(4-2)15-14-27-25(33)22-17-29-32(24(22)19-12-13-19)26-28-16-20-10-7-9-18-8-5-6-11-21(18)23(20)30-26/h5-6,8,11,16-17,19H,3-4,7,9-10,12-15H2,1-2H3,(H,27,33)
• InChIKey: BCTXONWDSMKRSG-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-[2-(diethylamino)ethyl]-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-[2-(diethylamino)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.474283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.063569
• LogD (pH = 7.4): 2.6369166
• Log P: 4.2850084
• 摩尔折射率: 132.5099 cm^3
• 极化性: 50.68432 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.23
• LOG S: -6.12
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5