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

• ChemBase编号: 431905
• 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)(C)C
• Canonical SMILES: C=CCn1nc(c(c1)CN(C(CO)(C)C)Cc1cscc1)C
• InChI: InChI=1S/C17H25N3OS/c1-5-7-20-11-16(14(2)18-20)10-19(17(3,4)13-21)9-15-6-8-22-12-15/h5-6,8,11-12,21H,1,7,9-10,13H2,2-4H3
• InChIKey: QYXJUHABLHOQEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.786421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21583918
• LogD (pH = 7.4): 1.9836079
• Log P: 2.7170873
• 摩尔折射率: 104.326 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -2.97
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 8