5-(3-methylthiophene-2-carbonyl)-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 443823
• 分子式: C18H17N3OS
• 平均质量: 323.41208
• 单一同位素质量: 323.10923318
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(ccs2)C)C1)c1ccccc1
• Canonical SMILES: Cc1ccsc1C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C18H17N3OS/c1-12-8-10-23-17(12)18(22)21-9-7-15-14(11-21)16(20-19-15)13-5-3-2-4-6-13/h2-6,8,10H,7,9,11H2,1H3,(H,19,20)
• InChIKey: XKRYIRCDXQBAAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylthiophene-2-carbonyl)-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(3-methylthiophene-2-carbonyl)-3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-[(3-methyl-2-thienyl)carbonyl]-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.066693
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.490369
• LogD (pH = 7.4): 3.4904606
• Log P: 3.490462
• 摩尔折射率: 93.2226 cm^3
• 极化性: 35.724693 Å^3
• 极化表面积: 48.99 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: 3.55
• LOG S: -5.02
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2