3-(5-{1-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-imidazol-2-yl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase编号: 753549
• 分子式: C21H21N3OS
• 平均质量: 363.47594
• 单一同位素质量: 363.14053331
• SMILES: c1(n(CC2N(Cc3c(C2)cccc3)C)ccn1)c1sc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(s1)c1nccn1CC1Cc2ccccc2CN1C
• InChI: InChI=1S/C21H21N3OS/c1-23-14-17-6-3-2-5-16(17)13-18(23)15-24-11-10-22-21(24)20-9-8-19(26-20)7-4-12-25/h2-3,5-6,8-11,18,25H,12-15H2,1H3
• InChIKey: CTDOJUFDKYEORS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-imidazol-2-yl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]imidazol-2-yl}thiophen-2-yl)prop-2-yn-1-ol
• 别名: 3-(5-{1-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-imidazol-2-yl}-2-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.004302
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.744418
• LogD (pH = 7.4): 2.7564754
• Log P: 3.562077
• 摩尔折射率: 113.7444 cm^3
• 极化性: 40.55946 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.5
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5