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

• ChemBase编号: 646329
• 分子式: C26H32N6O2
• 平均质量: 460.57128
• 单一同位素质量: 460.25867429
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(cn1)C(=O)NCC(N1CCOCC1)(C)C)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C26H32N6O2/c1-18-22(24(33)28-17-26(2,3)31-11-13-34-14-12-31)16-29-32(18)25-27-15-20-9-6-8-19-7-4-5-10-21(19)23(20)30-25/h4-5,7,10,15-16H,6,8-9,11-14,17H2,1-3H3,(H,28,33)
• InChIKey: PGEMLWGKBDVVPD-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-[2-methyl-2-(morpholin-4-yl)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-[2-methyl-2-(morpholin-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-methyl-N-[2-methyl-2-(4-morpholinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.565885
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6239429
• LogD (pH = 7.4): 3.5792716
• Log P: 3.6262746
• 摩尔折射率: 133.9508 cm^3
• 极化性: 51.368053 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 3.72
• LOG S: -5.14
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5