N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 550307
• 分子式: C24H23N5O2
• 平均质量: 413.47172
• 单一同位素质量: 413.185175
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCCN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(c1cc2n(n1)cccn2)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C24H23N5O2/c30-24(20-15-23-25-11-6-13-29(23)27-20)26-12-14-28-16-19-9-4-5-10-21(19)31-22(17-28)18-7-2-1-3-8-18/h1-11,13,15,22H,12,14,16-17H2,(H,26,30)
• InChIKey: YLRZYVQFZLSTPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.905822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5829965
• LogD (pH = 7.4): 3.0881064
• Log P: 3.311301
• 摩尔折射率: 128.7854 cm^3
• 极化性: 45.090378 Å^3
• 极化表面积: 71.76 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: 6
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.42
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5