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

• ChemBase编号: 783925
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nn(c(c1)C)CCC)NC(=O)c1cc(CN2C[C@H](CC2)O)ccc1
• Canonical SMILES: CCCn1nc(cc1C)NC(=O)c1cccc(c1)CN1CC[C@@H](C1)O
• InChI: InChI=1S/C19H26N4O2/c1-3-8-23-14(2)10-18(21-23)20-19(25)16-6-4-5-15(11-16)12-22-9-7-17(24)13-22/h4-6,10-11,17,24H,3,7-9,12-13H2,1-2H3,(H,20,21,25)/t17-/m0/s1
• InChIKey: IVRJBAVJUIZJKH-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(5-methyl-1-propyl-1H-pyrazol-3-yl)benzamide
• IUPAC传统名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(5-methyl-1-propylpyrazol-3-yl)benzamide
• 别名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(5-methyl-1-propyl-1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.240276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.038870577
• LogD (pH = 7.4): 1.7806801
• Log P: 2.3658366
• 摩尔折射率: 112.6323 cm^3
• 极化性: 37.57347 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.84
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6