N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 791892
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C16H22N4O2S/c1-20-4-2-14-13(8-20)15(19-18-14)16(22)17-7-12(9-21)6-11-3-5-23-10-11/h3,5,10,12,21H,2,4,6-9H2,1H3,(H,17,22)(H,18,19)
• InChIKey: HCEKEUKOQVTDJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.031114
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.029593
• LogD (pH = 7.4): 0.4200306
• Log P: 0.52793735
• 摩尔折射率: 92.5646 cm^3
• 极化性: 34.32833 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.4
• LOG S: -2.61
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6