[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine

• ChemBase编号: 476682
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: c1(c(n(nc1)C)C)CN(Cc1sc(cc1)C1OCCC1)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C16H23N3OS/c1-12-13(9-17-19(12)3)10-18(2)11-14-6-7-16(21-14)15-5-4-8-20-15/h6-7,9,15H,4-5,8,10-11H2,1-3H3
• InChIKey: XDBBNWOVKCZRGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl](methyl){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4654862
• LogD (pH = 7.4): 2.172721
• Log P: 2.6531992
• 摩尔折射率: 98.7187 cm^3
• 极化性: 33.280163 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.04
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5