5-(1,4-dithiepan-6-yl)-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 726393
• 分子式: C17H21N3S2
• 平均质量: 331.49874
• 单一同位素质量: 331.11768969
• SMILES: c12c(n[nH]c1CCN(C2)C1CSCCSC1)c1ccccc1
• Canonical SMILES: C1CSCC(CS1)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C17H21N3S2/c1-2-4-13(5-3-1)17-15-10-20(7-6-16(15)18-19-17)14-11-21-8-9-22-12-14/h1-5,14H,6-12H2,(H,18,19)
• InChIKey: SFELALSLBSUTFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,4-dithiepan-6-yl)-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(1,4-dithiepan-6-yl)-3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(1,4-dithiepan-6-yl)-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.3929615
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7668011
• LogD (pH = 7.4): 2.4688163
• Log P: 2.9366999
• 摩尔折射率: 98.7092 cm^3
• 极化性: 38.967842 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.31
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2