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

• ChemBase编号: 651913
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccnc1C(C)C)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C18H21N5OS/c1-12(2)17-19-5-7-22(17)11-14-9-15(21-20-14)18(24)23-6-3-16-13(10-23)4-8-25-16/h4-5,7-9,12H,3,6,10-11H2,1-2H3,(H,20,21)
• InChIKey: ZGDHKSHVZFVHHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-1-[(3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-pyrazol-5-yl)methyl]-1H-imidazole
• IUPAC传统名: 2-isopropyl-1-[(5-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-2H-pyrazol-3-yl)methyl]imidazole
• 别名: 5-({5-[(2-isopropyl-1H-imidazol-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: 9.499704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7931002
• LogD (pH = 7.4): 2.6062872
• Log P: 2.7547827
• 摩尔折射率: 99.1514 cm^3
• 极化性: 36.659153 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.25
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3