5-methyl-3-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,2-oxazole-4-carboxamide

• ChemBase编号: 685774
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H21N5O2/c1-13-17(18(23-26-13)14-6-3-2-4-7-14)19(25)21-11-15-10-16-12-20-8-5-9-24(16)22-15/h2-4,6-7,10,20H,5,8-9,11-12H2,1H3,(H,21,25)
• InChIKey: LBJXYNZRJDSHNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: 5-methyl-3-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,2-oxazole-4-carboxamide
• 别名: 5-methyl-3-phenyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.66339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6402274
• LogD (pH = 7.4): -0.011727107
• Log P: 1.2453344
• 摩尔折射率: 110.4047 cm^3
• 极化性: 38.186863 Å^3
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.3
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 4