3-(2H-1,3-benzodioxol-5-yl)-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-1H-pyrazole

• ChemBase编号: 583787
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN1Cc2c(scc2)CC1
• Canonical SMILES: C1Oc2c(O1)cc(cc2)c1n[nH]cc1CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C18H17N3O2S/c1-2-15-16(23-11-22-15)7-12(1)18-14(8-19-20-18)10-21-5-3-17-13(9-21)4-6-24-17/h1-2,4,6-8H,3,5,9-11H2,(H,19,20)
• InChIKey: IUROZJMUJIVOKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.477403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1809891
• LogD (pH = 7.4): 2.9312396
• Log P: 3.5523787
• 摩尔折射率: 93.7417 cm^3
• 极化性: 36.863857 Å^3
• 极化表面积: 50.38 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: 3.15
• LOG S: -2.37
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3