2-methyl-4-(4-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}phenyl)butan-2-ol

• ChemBase编号: 761323
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: n1c(cc[nH]1)CN(Cc1ccc(CCC(O)(C)C)cc1)C
• Canonical SMILES: CN(Cc1n[nH]cc1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C17H25N3O/c1-17(2,21)10-8-14-4-6-15(7-5-14)12-20(3)13-16-9-11-18-19-16/h4-7,9,11,21H,8,10,12-13H2,1-3H3,(H,18,19)
• InChIKey: YKGBQPVWUSMBGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 14.16404
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0010663
• LogD (pH = 7.4): 2.481407
• Log P: 2.6878033
• 摩尔折射率: 87.6074 cm^3
• 极化性: 33.536625 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 2.3
• LOG S: -2.25
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7