4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase编号: 842632
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(cc(nn1C)C(C)C)NC(=O)c1ccc(CN2C[C@H](CC2)O)cc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1ccc(cc1)C(=O)Nc1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H26N4O2/c1-13(2)17-10-18(22(3)21-17)20-19(25)15-6-4-14(5-7-15)11-23-9-8-16(24)12-23/h4-7,10,13,16,24H,8-9,11-12H2,1-3H3,(H,20,25)/t16-/m0/s1
• InChIKey: TUDOWKLJTCXTIJ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC传统名: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(5-isopropyl-2-methylpyrazol-3-yl)benzamide
• 别名: 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.90126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7033734
• LogD (pH = 7.4): 1.0514044
• Log P: 2.1566706
• 摩尔折射率: 110.9427 cm^3
• 极化性: 37.57171 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.05
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5