1-{2-[methyl({[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl})amino]ethyl}cyclopentan-1-ol

• ChemBase编号: 792965
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1(nccc1)c1cc(c(CN(CCC2(O)CCCC2)C)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1C)n1cccn1)CCC1(O)CCCC1
• InChI: InChI=1S/C19H27N3O/c1-16-14-18(22-12-5-11-20-22)7-6-17(16)15-21(2)13-10-19(23)8-3-4-9-19/h5-7,11-12,14,23H,3-4,8-10,13,15H2,1-2H3
• InChIKey: INVYDKRSQXUAIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl({[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl})amino]ethyl}cyclopentan-1-ol
• IUPAC传统名: 1-{2-[methyl({[2-methyl-4-(pyrazol-1-yl)phenyl]methyl})amino]ethyl}cyclopentan-1-ol
• 别名: 1-(2-{methyl[2-methyl-4-(1H-pyrazol-1-yl)benzyl]amino}ethyl)cyclopentanol

理论计算性质

JChem

• Acid pKa: 14.741709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08569361
• LogD (pH = 7.4): 1.4585307
• Log P: 3.1622107
• 摩尔折射率: 95.4641 cm^3
• 极化性: 37.18366 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.21
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6