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

• ChemBase编号: 715755
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)CC1COCCO1
• InChI: InChI=1S/C24H27N5O3/c1-16-21(23(30)28(2)14-19-15-31-10-11-32-19)13-26-29(16)24-25-12-18-8-5-7-17-6-3-4-9-20(17)22(18)27-24/h3-4,6,9,12-13,19H,5,7-8,10-11,14-15H2,1-2H3
• InChIKey: RLYXJFHXELBBHC-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}-N-(1,4-dioxan-2-ylmethyl)-N,5-dimethyl-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}-N-(1,4-dioxan-2-ylmethyl)-N,5-dimethylpyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-(1,4-dioxan-2-ylmethyl)-N,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.146937
• LogD (pH = 7.4): 3.146946
• Log P: 3.146946
• 摩尔折射率: 122.4851 cm^3
• 极化性: 46.85103 Å^3
• 极化表面积: 82.37 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: 0
• Log P: 2.45
• LOG S: -4.3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 4