[4-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)oxan-4-yl]methanol

• ChemBase编号: 329553
• 分子式: C14H25N3O2
• 平均质量: 267.3672
• 单一同位素质量: 267.19467706
• SMILES: c1(c(n(nc1)C)C)CN(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C14H25N3O2/c1-12-13(8-15-17(12)3)9-16(2)10-14(11-18)4-6-19-7-5-14/h8,18H,4-7,9-11H2,1-3H3
• InChIKey: UGHBATREXZGAQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)oxan-4-yl]methanol
• IUPAC传统名: [4-({[(1,5-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)oxan-4-yl]methanol
• 别名: (4-{[[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.06341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7928023
• LogD (pH = 7.4): -1.0373031
• Log P: 0.0610805
• 摩尔折射率: 88.1201 cm^3
• 极化性: 29.343828 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -0.14
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5