3,5-dimethyl-1-[(3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-pyrazol-5-yl)methyl]-1H-pyrazole

• ChemBase编号: 633769
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C17H19N5OS/c1-11-7-12(2)22(20-11)10-14-8-15(19-18-14)17(23)21-5-3-16-13(9-21)4-6-24-16/h4,6-8H,3,5,9-10H2,1-2H3,(H,18,19)
• InChIKey: DSKUFDQDYVAZLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-[(3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-pyrazol-5-yl)methyl]-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-[(5-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-2H-pyrazol-3-yl)methyl]pyrazole
• 别名: 5-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.102056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0389833
• LogD (pH = 7.4): 2.0334182
• Log P: 2.0417814
• 摩尔折射率: 106.3024 cm^3
• 极化性: 34.740276 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -5.68
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3