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

• ChemBase编号: 742617
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: c1(cn(nc1)C)CN(Cc1sc(cc1)C1OCCC1)CC(C)C
• Canonical SMILES: CC(CN(Cc1ccc(s1)C1CCCO1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H27N3OS/c1-14(2)10-21(12-15-9-19-20(3)11-15)13-16-6-7-18(23-16)17-5-4-8-22-17/h6-7,9,11,14,17H,4-5,8,10,12-13H2,1-3H3
• InChIKey: BZVUHQQFWLFZBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.83105683
• LogD (pH = 7.4): 2.5840397
• Log P: 3.697941
• 摩尔折射率: 107.3132 cm^3
• 极化性: 37.03976 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.1
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7