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

• ChemBase编号: 685046
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: n1c(cc([nH]1)C)CN(Cc1sc(C#CCO)cc1)C
• Canonical SMILES: CN(Cc1cc([nH]n1)C)Cc1ccc(s1)C#CCO
• InChI: InChI=1S/C14H17N3OS/c1-11-8-12(16-15-11)9-17(2)10-14-6-5-13(19-14)4-3-7-18/h5-6,8,18H,7,9-10H2,1-2H3,(H,15,16)
• InChIKey: JROXKCLOLWXIGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.884287
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6540534
• LogD (pH = 7.4): 1.8780979
• Log P: 1.9761479
• 摩尔折射率: 76.65 cm^3
• 极化性: 29.240044 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 2.19
• LOG S: -2.07
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6