methyl[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl][3-(oxolan-2-yl)propyl]amine

• ChemBase编号: 641387
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN(CCCC1OCCC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1)C)CCCC1CCCO1
• InChI: InChI=1S/C19H27N3O/c1-21(12-6-10-18-11-7-13-23-18)14-17-15-22(2)20-19(17)16-8-4-3-5-9-16/h3-5,8-9,15,18H,6-7,10-14H2,1-2H3
• InChIKey: VVNGNWJETYDPNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl][3-(oxolan-2-yl)propyl]amine
• IUPAC传统名: methyl[(1-methyl-3-phenylpyrazol-4-yl)methyl][3-(oxolan-2-yl)propyl]amine
• 别名: N-methyl-N-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-(tetrahydrofuran-2-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.036677867
• LogD (pH = 7.4): 1.4466382
• Log P: 3.3714898
• 摩尔折射率: 106.033 cm^3
• 极化性: 37.95675 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: 2.6
• LOG S: -2.7
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7