3-[5-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amino}methyl)thiophen-2-yl]prop-2-yn-1-ol

• ChemBase编号: 638679
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: n1(nc(cc1C)C)CCN(Cc1sc(C#CCO)cc1)C
• Canonical SMILES: CN(CCn1nc(cc1C)C)Cc1ccc(s1)C#CCO
• InChI: InChI=1S/C16H21N3OS/c1-13-11-14(2)19(17-13)9-8-18(3)12-16-7-6-15(21-16)5-4-10-20/h6-7,11,20H,8-10,12H2,1-3H3
• InChIKey: YJZXAZQIAJHRHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amino}methyl)thiophen-2-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[5-({[2-(3,5-dimethylpyrazol-1-yl)ethyl](methyl)amino}methyl)thiophen-2-yl]prop-2-yn-1-ol
• 别名: 3-(5-{[[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amino]methyl}-2-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.0095825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.34873024
• LogD (pH = 7.4): 1.4256468
• Log P: 2.22697
• 摩尔折射率: 96.4561 cm^3
• 极化性: 32.76183 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.0
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7