3-{[(1,5-dimethyl-1H-pyrazol-3-yl)methyl](methyl)amino}-1-phenylpropan-1-ol

• ChemBase编号: 771485
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: n1n(c(cc1CN(CCC(c1ccccc1)O)C)C)C
• Canonical SMILES: CN(Cc1nn(c(c1)C)C)CCC(c1ccccc1)O
• InChI: InChI=1S/C16H23N3O/c1-13-11-15(17-19(13)3)12-18(2)10-9-16(20)14-7-5-4-6-8-14/h4-8,11,16,20H,9-10,12H2,1-3H3
• InChIKey: YUGGMKWFUUDHCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1,5-dimethyl-1H-pyrazol-3-yl)methyl](methyl)amino}-1-phenylpropan-1-ol
• IUPAC传统名: 3-{[(1,5-dimethylpyrazol-3-yl)methyl](methyl)amino}-1-phenylpropan-1-ol
• 别名: 3-[[(1,5-dimethyl-1H-pyrazol-3-yl)methyl](methyl)amino]-1-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.443494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08187526
• LogD (pH = 7.4): 1.4946033
• Log P: 1.7776338
• 摩尔折射率: 93.5721 cm^3
• 极化性: 31.607063 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.88
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6