5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 675542
• 分子式: C25H24N6O2S
• 平均质量: 472.56206
• 单一同位素质量: 472.16814504
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)ccc(c4)OC)nc1)C1CC1)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C1CC1)C(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C25H24N6O2S/c1-30(14-21-26-9-10-34-21)24(32)20-13-28-31(23(20)16-4-5-16)25-27-12-17-6-3-15-7-8-18(33-2)11-19(15)22(17)29-25/h7-13,16H,3-6,14H2,1-2H3
• InChIKey: LAWBLWYBXQVLBN-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-methyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-methyl-N-(1,3-thiazol-2-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-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): 3.6304164
• LogD (pH = 7.4): 3.6306143
• Log P: 3.6306167
• 摩尔折射率: 130.9005 cm^3
• 极化性: 49.83408 Å^3
• 极化表面积: 86.03 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: 0
• Log P: 3.18
• LOG S: -5.35
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5