dimethyl[2-({[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}(oxolan-2-ylmethyl)amino)ethyl]amine

• ChemBase编号: 698807
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN(CC1OCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1cc(C)ccc1n1cccn1)CC1CCCO1)C
• InChI: InChI=1S/C20H30N4O/c1-17-7-8-20(24-10-5-9-21-24)18(14-17)15-23(12-11-22(2)3)16-19-6-4-13-25-19/h5,7-10,14,19H,4,6,11-13,15-16H2,1-3H3
• InChIKey: QVQZJICKIBSQQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-({[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}(oxolan-2-ylmethyl)amino)ethyl]amine
• IUPAC传统名: dimethyl[2-({[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}(oxolan-2-ylmethyl)amino)ethyl]amine
• 别名: N,N-dimethyl-N'-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-N'-(tetrahydrofuran-2-ylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.52811277
• LogD (pH = 7.4): 1.0706797
• Log P: 2.951116
• 摩尔折射率: 104.2774 cm^3
• 极化性: 40.625786 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.11
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8