N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-[2-(phenylsulfanyl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 480089
• 分子式: C25H35N5O3S
• 平均质量: 485.6421
• 单一同位素质量: 485.24606101
• SMILES: c12c(nn(c1CCN(C2)C(=O)CSc1ccccc1)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)CSc1ccccc1)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C25H35N5O3S/c1-3-28-12-7-8-19(28)16-26-25(32)24-21-17-29(13-11-22(21)30(27-24)14-15-33-2)23(31)18-34-20-9-5-4-6-10-20/h4-6,9-10,19H,3,7-8,11-18H2,1-2H3,(H,26,32)
• InChIKey: QBVNLKFBGSCGLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-[2-(phenylsulfanyl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methoxyethyl)-5-[2-(phenylsulfanyl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-1-(2-methoxyethyl)-5-[(phenylthio)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.973261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.253933
• LogD (pH = 7.4): 0.5099859
• Log P: 1.5462514
• 摩尔折射率: 148.1037 cm^3
• 极化性: 52.1376 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -4.39
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8