2-({3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 431191
• 分子式: C20H22N4S
• 平均质量: 350.48048
• 单一同位素质量: 350.15651772
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc2c(s1)CCCC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C20H22N4S/c1-2-6-14(7-3-1)20-15-12-24(11-10-16(15)22-23-20)13-19-21-17-8-4-5-9-18(17)25-19/h1-3,6-7H,4-5,8-13H2,(H,22,23)
• InChIKey: PCHOFQDKTSRNIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-({3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 3-phenyl-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.392938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4047697
• LogD (pH = 7.4): 3.7573068
• Log P: 3.8981323
• 摩尔折射率: 102.4943 cm^3
• 极化性: 40.017906 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.14
• LOG S: -4.92
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3