methyl 3-[1-(pyridin-2-ylmethyl)-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate

• ChemBase编号: 858016
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)CCC(=O)OC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COC(=O)CCN1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H29N5O3/c1-34-24(32)11-14-29-13-10-23-22(18-29)25(28-31(23)17-21-8-4-5-12-27-21)26(33)30-15-9-19-6-2-3-7-20(19)16-30/h2-8,12H,9-11,13-18H2,1H3
• InChIKey: NUTUBVYPBNSWLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-(pyridin-2-ylmethyl)-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
• IUPAC传统名: methyl 3-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanoate
• 别名: methyl 3-[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-(2-pyridinylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47796723
• LogD (pH = 7.4): 1.8412174
• Log P: 1.9710579
• 摩尔折射率: 140.7102 cm^3
• 极化性: 49.197533 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.99
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6