1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[2-(pyridin-3-yloxy)phenyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 710286
• 分子式: C30H24N6O2
• 平均质量: 500.55056
• 单一同位素质量: 500.19607404
• SMILES: n1(c(c(C(=O)Nc2c(Oc3cnccc3)cccc2)cn1)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C30H24N6O2/c37-29(34-25-9-3-4-10-26(25)38-22-7-5-15-31-17-22)24-18-33-36(28(24)20-12-13-20)30-32-16-21-14-11-19-6-1-2-8-23(19)27(21)35-30/h1-10,15-18,20H,11-14H2,(H,34,37)
• InChIKey: MFHZYAHABKSZCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[2-(pyridin-3-yloxy)phenyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[2-(pyridin-3-yloxy)phenyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(3-pyridinyloxy)phenyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.649808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.3618727
• LogD (pH = 7.4): 5.4077144
• Log P: 5.408363
• 摩尔折射率: 146.0349 cm^3
• 极化性: 55.471287 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.11
• LOG S: -7.75
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6