4-(4-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazol-2-yl}phenyl)but-3-yn-1-ol

• ChemBase编号: 406227
• 分子式: C18H17N3OS
• 平均质量: 323.41208
• 单一同位素质量: 323.10923318
• SMILES: n1(c(ncc1)c1ccc(C#CCCO)cc1)Cc1nc(sc1)C
• Canonical SMILES: OCCC#Cc1ccc(cc1)c1nccn1Cc1csc(n1)C
• InChI: InChI=1S/C18H17N3OS/c1-14-20-17(13-23-14)12-21-10-9-19-18(21)16-7-5-15(6-8-16)4-2-3-11-22/h5-10,13,22H,3,11-12H2,1H3
• InChIKey: WKTGNOYOZMMUHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazol-2-yl}phenyl)but-3-yn-1-ol
• IUPAC传统名: 4-(4-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-2-yl}phenyl)but-3-yn-1-ol
• 别名: 4-(4-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-imidazol-2-yl}phenyl)but-3-yn-1-ol

理论计算性质

JChem

• Acid pKa: 15.596012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0959523
• LogD (pH = 7.4): 2.6653118
• Log P: 2.68618
• 摩尔折射率: 99.9534 cm^3
• 极化性: 35.163273 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.63
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6