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

• ChemBase编号: 778611
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)C(=O)CCc1sccc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCOCC1)CCc1cccs1
• InChI: InChI=1S/C27H32N4O3S/c32-25(11-10-22-9-5-19-35-22)30-14-12-24-23(20-30)26(27(33)29-15-17-34-18-16-29)28-31(24)13-4-8-21-6-2-1-3-7-21/h1-3,5-7,9,19H,4,8,10-18,20H2
• InChIKey: IDHJFVQGBHVYMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(thiophen-2-yl)propan-1-one
• 别名: 3-(4-morpholinylcarbonyl)-1-(3-phenylpropyl)-5-[3-(2-thienyl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4154196
• LogD (pH = 7.4): 3.4154203
• Log P: 3.4154203
• 摩尔折射率: 148.9825 cm^3
• 极化性: 52.057926 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -5.86
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8