5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 397473
• 分子式: C26H24N6O2
• 平均质量: 452.50776
• 单一同位素质量: 452.19607404
• SMILES: n1(c(c(cn1)C(=O)NCc1ncccc1)C1CC1)c1nc2c3c(CCc2cn1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C1CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C26H24N6O2/c1-34-20-10-9-16-5-8-18-13-29-26(31-23(18)21(16)12-20)32-24(17-6-7-17)22(15-30-32)25(33)28-14-19-4-2-3-11-27-19/h2-4,9-13,15,17H,5-8,14H2,1H3,(H,28,33)
• InChIKey: SFFSQRGVVHOZLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(2-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.332256
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5208044
• LogD (pH = 7.4): 3.538549
• Log P: 3.538781
• 摩尔折射率: 128.7893 cm^3
• 极化性: 49.30803 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: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.7
• LOG S: -6.89
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 5