4-[5-(6-methylpyridine-3-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase编号: 331051
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)C(=O)c1cnc(cc1)C)C(=O)N1CCOCC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C27H31N5O3/c1-20-9-10-22(18-28-20)26(33)31-13-11-24-23(19-31)25(27(34)30-14-16-35-17-15-30)29-32(24)12-5-8-21-6-3-2-4-7-21/h2-4,6-7,9-10,18H,5,8,11-17,19H2,1H3
• InChIKey: OJMXBFOVGCKFQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(6-methylpyridine-3-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[5-(6-methylpyridine-3-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 5-[(6-methyl-3-pyridinyl)carbonyl]-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): 1.9629152
• LogD (pH = 7.4): 1.9911299
• Log P: 1.9915026
• 摩尔折射率: 145.7208 cm^3
• 极化性: 50.36935 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.98
• LOG S: -5.4
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6