[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine

• ChemBase编号: 516207
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: n1n(c(cc1C)C)CCCN(Cc1sc(cc1)C1OCCC1)C
• Canonical SMILES: CN(Cc1ccc(s1)C1CCCO1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C18H27N3OS/c1-14-12-15(2)21(19-14)10-5-9-20(3)13-16-7-8-18(23-16)17-6-4-11-22-17/h7-8,12,17H,4-6,9-11,13H2,1-3H3
• InChIKey: RVWHZKOZQTYNDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [3-(3,5-dimethylpyrazol-1-yl)propyl](methyl){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-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): -0.22061941
• LogD (pH = 7.4): 1.4253542
• Log P: 2.9217768
• 摩尔折射率: 107.652 cm^3
• 极化性: 36.88489 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: 3.01
• LOG S: -3.19
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7