2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 383400
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)C(=O)Cc1c(onc1C)C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCOCC1)Cc1c(C)noc1C
• InChI: InChI=1S/C27H33N5O4/c1-19-22(20(2)36-29-19)17-25(33)31-12-10-24-23(18-31)26(27(34)30-13-15-35-16-14-30)28-32(24)11-6-9-21-7-4-3-5-8-21/h3-5,7-8H,6,9-18H2,1-2H3
• InChIKey: YGOZTPZZRWSRCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 5-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-(4-morpholinylcarbonyl)-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.753399
• LogD (pH = 7.4): 1.7534466
• Log P: 1.7534472
• 摩尔折射率: 148.5208 cm^3
• 极化性: 51.096035 Å^3
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.3
• LOG S: -5.1
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 7