[(2S)-1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 563057
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C17H23N3O/c1-12-5-6-14(8-13(12)2)17-15(9-18-19-17)10-20-7-3-4-16(20)11-21/h5-6,8-9,16,21H,3-4,7,10-11H2,1-2H3,(H,18,19)/t16-/m0/s1
• InChIKey: RZNQXRKQXCDPRL-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl]methanol
• 别名: ((2S)-1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 14.411588
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.17128026
• LogD (pH = 7.4): 1.3979157
• Log P: 3.0542076
• 摩尔折射率: 86.6382 cm^3
• 极化性: 34.11004 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -2.24
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4