2-methoxy-3-[3-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine

• ChemBase编号: 397066
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(nccc2)OC)C1)Cc1sccc1
• Canonical SMILES: COc1ncccc1C(=O)N1CCc2c(C1)c(n[nH]2)Cc1cccs1
• InChI: InChI=1S/C18H18N4O2S/c1-24-17-13(5-2-7-19-17)18(23)22-8-6-15-14(11-22)16(21-20-15)10-12-4-3-9-25-12/h2-5,7,9H,6,8,10-11H2,1H3,(H,20,21)
• InChIKey: QEMDQCQCOSWZNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-[3-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine
• IUPAC传统名: 2-methoxy-3-[3-(thiophen-2-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine
• 别名: 5-[(2-methoxy-3-pyridinyl)carbonyl]-3-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.153167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.128509
• LogD (pH = 7.4): 2.1287851
• Log P: 2.1287887
• 摩尔折射率: 97.3504 cm^3
• 极化性: 36.021507 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.98
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4