4-(5-{[5-(methoxymethyl)furan-2-yl]methyl}-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)piperazin-2-one

• ChemBase编号: 320559
• 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)Cc1oc(cc1)COC)C(=O)N1CC(=O)NCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C27H33N5O4/c1-35-19-22-10-9-21(36-22)16-30-14-11-24-23(17-30)26(27(34)31-15-12-28-25(33)18-31)29-32(24)13-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-10H,5,8,11-19H2,1H3,(H,28,33)
• InChIKey: NUTXBNUSXVDIHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[5-(methoxymethyl)furan-2-yl]methyl}-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)piperazin-2-one
• IUPAC传统名: 4-(5-{[5-(methoxymethyl)furan-2-yl]methyl}-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)piperazin-2-one
• 别名: 4-{[5-{[5-(methoxymethyl)-2-furyl]methyl}-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.642264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42489398
• LogD (pH = 7.4): 1.4604049
• Log P: 1.518926
• 摩尔折射率: 148.5526 cm^3
• 极化性: 51.721535 Å^3
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.26
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 8