4-[5-(naphthalene-2-carbonyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase编号: 402135
• 分子式: C28H27N5O3
• 平均质量: 481.54568
• 单一同位素质量: 481.21138975
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)C(=O)c1cc2c(cc1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCOCC1
• InChI: InChI=1S/C28H27N5O3/c34-27(22-9-8-20-5-1-2-6-21(20)17-22)32-12-10-25-24(19-32)26(28(35)31-13-15-36-16-14-31)30-33(25)18-23-7-3-4-11-29-23/h1-9,11,17H,10,12-16,18-19H2
• InChIKey: YEWXMSWRMMDPPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(naphthalene-2-carbonyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC传统名: 4-[5-(naphthalene-2-carbonyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• 别名: 3-(4-morpholinylcarbonyl)-5-(2-naphthoyl)-1-(2-pyridinylmethyl)-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): 2.1439784
• LogD (pH = 7.4): 2.1971264
• Log P: 2.1978512
• 摩尔折射率: 147.7013 cm^3
• 极化性: 52.48224 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.55
• LOG S: -4.91
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4