[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)[(3-phenyloxolan-3-yl)methyl]amine

• ChemBase编号: 426920
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c([nH]nc1C)C)CCN(CC1(c2ccccc2)COCC1)C
• Canonical SMILES: CN(CC1(CCOC1)c1ccccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H27N3O/c1-15-18(16(2)21-20-15)9-11-22(3)13-19(10-12-23-14-19)17-7-5-4-6-8-17/h4-8H,9-14H2,1-3H3,(H,20,21)
• InChIKey: UYGKKZDZMNMTLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)[(3-phenyloxolan-3-yl)methyl]amine
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)[(3-phenyloxolan-3-yl)methyl]amine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(3-phenyltetrahydrofuran-3-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 16.27871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.87611234
• LogD (pH = 7.4): 0.48282942
• Log P: 2.4833498
• 摩尔折射率: 95.8159 cm^3
• 极化性: 36.326588 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.0
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6