1-(cyclopropylmethyl)-5-[2-(3,4-dimethoxyphenyl)acetyl]-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 462717
• 分子式: C27H31N5O4
• 平均质量: 489.56614
• 单一同位素质量: 489.2376045
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1cc(c(cc1)OC)OC)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C27H31N5O4/c1-35-23-9-8-19(13-24(23)36-2)14-25(33)31-12-10-22-21(17-31)26(30-32(22)16-18-6-7-18)27(34)29-15-20-5-3-4-11-28-20/h3-5,8-9,11,13,18H,6-7,10,12,14-17H2,1-2H3,(H,29,34)
• InChIKey: GYUCEQITRRCQOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[2-(3,4-dimethoxyphenyl)acetyl]-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[2-(3,4-dimethoxyphenyl)acetyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[(3,4-dimethoxyphenyl)acetyl]-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.839204
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6306297
• LogD (pH = 7.4): 1.6483675
• Log P: 1.648599
• 摩尔折射率: 146.1997 cm^3
• 极化性: 51.40619 Å^3
• 极化表面积: 98.58 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: 2.65
• LOG S: -6.08
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7