3-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[(5-methylthiophen-2-yl)methyl]amino)propan-1-ol

• ChemBase编号: 592700
• 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(Cc1sc(cc1)C)CCCO
• Canonical SMILES: OCCCN(Cc1cn(nc1C)CC=C)Cc1ccc(s1)C
• InChI: InChI=1S/C17H25N3OS/c1-4-8-20-12-16(15(3)18-20)11-19(9-5-10-21)13-17-7-6-14(2)22-17/h4,6-7,12,21H,1,5,8-11,13H2,2-3H3
• InChIKey: AZIBNMIRQJCYIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[(5-methylthiophen-2-yl)methyl]amino)propan-1-ol
• IUPAC传统名: 3-({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[(5-methylthiophen-2-yl)methyl]amino)propan-1-ol
• 别名: 3-{[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl][(5-methyl-2-thienyl)methyl]amino}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25807017
• LogD (pH = 7.4): 2.031785
• Log P: 2.8581955
• 摩尔折射率: 104.9748 cm^3
• 极化性: 35.532696 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: 2.98
• LOG S: -3.07
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 9