1-{5H,6H-benzo[h]quinazolin-2-yl}-N-(1,4-dioxan-2-ylmethyl)-N,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 498489
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)CC1COCCO1
• InChI: InChI=1S/C23H25N5O3/c1-15-20(22(29)27(2)13-18-14-30-9-10-31-18)12-25-28(15)23-24-11-17-8-7-16-5-3-4-6-19(16)21(17)26-23/h3-6,11-12,18H,7-10,13-14H2,1-2H3
• InChIKey: SOGLQGIYJTZXDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-N-(1,4-dioxan-2-ylmethyl)-N,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-N-(1,4-dioxan-2-ylmethyl)-N,5-dimethylpyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-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): 2.7023683
• LogD (pH = 7.4): 2.7023773
• Log P: 2.7023773
• 摩尔折射率: 117.8841 cm^3
• 极化性: 45.010765 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: 1.9
• LOG S: -3.96
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 4