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

• ChemBase编号: 731678
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)ccc(c4)OC)nc1)C1CC1)C(=O)N(C1CCOC1)C
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C1CC1)C(=O)N(C1COCC1)C
• InChI: InChI=1S/C25H27N5O3/c1-29(18-9-10-33-14-18)24(31)21-13-27-30(23(21)16-4-5-16)25-26-12-17-6-3-15-7-8-19(32-2)11-20(15)22(17)28-25/h7-8,11-13,16,18H,3-6,9-10,14H2,1-2H3
• InChIKey: BBVCVWAFZUFQCP-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-(oxolan-3-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-methyl-N-(oxolan-3-yl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-methyl-N-(tetrahydro-3-furanyl)-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): 3.075404
• LogD (pH = 7.4): 3.0754106
• Log P: 3.0754106
• 摩尔折射率: 125.3626 cm^3
• 极化性: 47.947937 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.4
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 4