1-(4-{1-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 510831
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nnn(c1)CCc1nc2c(c(n1)C)CCCC2)c1cc(sc1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)c1nnn(c1)CCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H21N5OS/c1-12-15-5-3-4-6-16(15)21-19(20-12)7-8-24-10-17(22-23-24)14-9-18(13(2)25)26-11-14/h9-11H,3-8H2,1-2H3
• InChIKey: OCBFEAPDMJWRQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,2,3-triazol-4-yl}thiophen-2-yl)ethanone
• 别名: 1-(4-{1-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.822558
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1917381
• LogD (pH = 7.4): 3.1956584
• Log P: 3.1957088
• 摩尔折射率: 112.5122 cm^3
• 极化性: 39.208595 Å^3
• 极化表面积: 73.56 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: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.09
• 极化表面积: 73.56 Å^2
• 可自由旋转的化学键: 5