methyl[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl][2-(oxan-4-yl)ethyl]amine

• ChemBase编号: 345915
• 分子式: C16H29N3O
• 平均质量: 279.42096
• 单一同位素质量: 279.23106256
• SMILES: c1(c(n(nc1)CCC)C)CN(CCC1CCOCC1)C
• Canonical SMILES: CCCn1ncc(c1C)CN(CCC1CCOCC1)C
• InChI: InChI=1S/C16H29N3O/c1-4-8-19-14(2)16(12-17-19)13-18(3)9-5-15-6-10-20-11-7-15/h12,15H,4-11,13H2,1-3H3
• InChIKey: GPBUXCOGGBPTIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl][2-(oxan-4-yl)ethyl]amine
• IUPAC传统名: methyl[(5-methyl-1-propylpyrazol-4-yl)methyl][2-(oxan-4-yl)ethyl]amine
• 别名: N-methyl-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-(tetrahydro-2H-pyran-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8655006
• LogD (pH = 7.4): 0.8163497
• Log P: 2.2097962
• 摩尔折射率: 95.8979 cm^3
• 极化性: 32.404137 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: 2.08
• LOG S: -2.01
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7