2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}(thiophen-3-ylmethyl)amino)butan-1-ol

• ChemBase编号: 727826
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1cscc1)C(CO)CC
• Canonical SMILES: C=CCn1nc(c(c1)CN(C(CO)CC)Cc1cscc1)C
• InChI: InChI=1S/C17H25N3OS/c1-4-7-20-11-16(14(3)18-20)10-19(17(5-2)12-21)9-15-6-8-22-13-15/h4,6,8,11,13,17,21H,1,5,7,9-10,12H2,2-3H3
• InChIKey: TVVKSARWAPTUTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}(thiophen-3-ylmethyl)amino)butan-1-ol
• IUPAC传统名: 2-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}(thiophen-3-ylmethyl)amino)butan-1-ol
• 别名: 2-[[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl](3-thienylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.11193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42868993
• LogD (pH = 7.4): 2.1988862
• Log P: 2.959033
• 摩尔折射率: 104.2118 cm^3
• 极化性: 35.610523 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.08
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 9