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

• ChemBase编号: 499601
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(n(nc1C)C)C)NC(=O)c1cc(CN2C[C@H](CC2)O)ccc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1cccc(c1)C(=O)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H24N4O2/c1-12-17(13(2)21(3)20-12)19-18(24)15-6-4-5-14(9-15)10-22-8-7-16(23)11-22/h4-6,9,16,23H,7-8,10-11H2,1-3H3,(H,19,24)/t16-/m0/s1
• InChIKey: QALZPCJUUAAQGD-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(trimethyl-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(trimethylpyrazol-4-yl)benzamide
• 别名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.370882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3066452
• LogD (pH = 7.4): 0.43635142
• Log P: 1.0234188
• 摩尔折射率: 107.6377 cm^3
• 极化性: 35.653816 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.58
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4