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

• ChemBase编号: 489215
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cscc1)C(Oc1ccccc1)C
• Canonical SMILES: CC(c1n[nH]c2c1CN(CC2)Cc1cscc1)Oc1ccccc1
• InChI: InChI=1S/C19H21N3OS/c1-14(23-16-5-3-2-4-6-16)19-17-12-22(9-7-18(17)20-21-19)11-15-8-10-24-13-15/h2-6,8,10,13-14H,7,9,11-12H2,1H3,(H,20,21)
• InChIKey: JUDKSQOXEBXWQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.263598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8754295
• LogD (pH = 7.4): 3.4189732
• Log P: 3.6719677
• 摩尔折射率: 98.3515 cm^3
• 极化性: 37.406025 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -3.89
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5