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

• ChemBase编号: 451871
• 分子式: C26H29N5O2S
• 平均质量: 475.60576
• 单一同位素质量: 475.20419619
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1ccc(SC)cc1)CC1CC1)C(=O)NCc1ncccc1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C26H29N5O2S/c1-34-21-9-7-18(8-10-21)14-24(32)30-13-11-23-22(17-30)25(29-31(23)16-19-5-6-19)26(33)28-15-20-4-2-3-12-27-20/h2-4,7-10,12,19H,5-6,11,13-17H2,1H3,(H,28,33)
• InChIKey: GWKQQVBBHXXOSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-{2-[4-(methylsulfanyl)phenyl]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-[4-(methylsulfanyl)phenyl]acetyl}-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-{[4-(methylthio)phenyl]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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5741892
• LogD (pH = 7.4): 2.5919273
• Log P: 2.5921586
• 摩尔折射率: 146.0322 cm^3
• 极化性: 51.23117 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.55
• LOG S: -7.06
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7