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

• ChemBase编号: 610180
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)CC=C
• InChI: InChI=1S/C24H25N5O/c1-4-13-28(14-5-2)23(30)21-16-26-29(17(21)3)24-25-15-19-11-8-10-18-9-6-7-12-20(18)22(19)27-24/h4-7,9,12,15-16H,1-2,8,10-11,13-14H2,3H3
• InChIKey: QOJRJSXJUIPJAJ-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,N-bis(prop-2-en-1-yl)-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,N-bis(prop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: N,N-diallyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8151455
• LogD (pH = 7.4): 4.8151546
• Log P: 4.8151546
• 摩尔折射率: 121.0223 cm^3
• 极化性: 45.73021 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 4.05
• LOG S: -5.54
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6