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

• ChemBase编号: 776873
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: c12c(nn(c1CCN(C2)C(=O)CSc1ncccc1)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)CSc1ccccn1)CC1CC1
• InChI: InChI=1S/C20H25N5O2S/c1-2-21-20(27)19-15-12-24(18(26)13-28-17-5-3-4-9-22-17)10-8-16(15)25(23-19)11-14-6-7-14/h3-5,9,14H,2,6-8,10-13H2,1H3,(H,21,27)
• InChIKey: CFHRZEQQQQSDPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.001767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2635323
• LogD (pH = 7.4): 1.2663442
• Log P: 1.2663802
• 摩尔折射率: 121.9285 cm^3
• 极化性: 41.683758 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -5.33
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6