5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 446145
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(c2cc(no2)C(=O)NCc2nn3c(c2)CNCCC3)c(n(nc1)C)C
• Canonical SMILES: O=C(c1noc(c1)c1cnn(c1C)C)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H21N7O2/c1-11-14(10-20-23(11)2)16-7-15(22-26-16)17(25)19-8-12-6-13-9-18-4-3-5-24(13)21-12/h6-7,10,18H,3-5,8-9H2,1-2H3,(H,19,25)
• InChIKey: RPBRNVIAQFVBOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.517657
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.29245
• LogD (pH = 7.4): -1.6638644
• Log P: -0.4068044
• 摩尔折射率: 119.1856 cm^3
• 极化性: 36.79942 Å^3
• 极化表面积: 102.8 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: 6
• 质子供体: 2
• Log P: -1.2
• LOG S: -2.08
• 极化表面积: 102.8 Å^2
• 可自由旋转的化学键: 4