1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one

• ChemBase编号: 349036
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(noc(c1)C)C1N(C(=O)CCc2nn3c(c2)CNCCC3)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H27N5O2/c1-14-11-17(22-26-14)18-5-2-3-9-23(18)19(25)7-6-15-12-16-13-20-8-4-10-24(16)21-15/h11-12,18,20H,2-10,13H2,1H3
• InChIKey: XMSLNVMQGBCIOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• IUPAC传统名: 1-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• 别名: 2-{3-[2-(5-methyl-3-isoxazolyl)-1-piperidinyl]-3-oxopropyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0989301
• LogD (pH = 7.4): -0.47750276
• Log P: 0.7969072
• 摩尔折射率: 110.6531 cm^3
• 极化性: 37.78673 Å^3
• 极化表面积: 76.19 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: 1
• Log P: 0.32
• LOG S: -3.39
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4