1-methyl-2-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]azepane

• ChemBase编号: 325581
• 分子式: C28H39N5O3
• 平均质量: 493.64096
• 单一同位素质量: 493.30529013
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C(=O)C1N(C)CCCCC1)C2)C(=O)N1CCOCC1
• Canonical SMILES: CN1CCCCCC1C(=O)N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C28H39N5O3/c1-30-14-7-3-6-12-25(30)27(34)32-16-13-24-23(21-32)26(28(35)31-17-19-36-20-18-31)29-33(24)15-8-11-22-9-4-2-5-10-22/h2,4-5,9-10,25H,3,6-8,11-21H2,1H3
• InChIKey: DJWZLOYBWOVAHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]azepane
• IUPAC传统名: 1-methyl-2-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]azepane
• 别名: 5-[(1-methyl-2-azepanyl)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): 0.034514908
• LogD (pH = 7.4): 1.8077563
• Log P: 2.62202
• 摩尔折射率: 152.533 cm^3
• 极化性: 53.806396 Å^3
• 极化表面积: 70.91 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: 2.62
• LOG S: -3.73
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6