3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea

• ChemBase编号: 610792
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OCC)Nc1ccc(c2c[nH]nc2)cc1
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(cc1)c1c[nH]nc1)C
• InChI: InChI=1S/C17H23N5O2/c1-3-24-16-11-22(2)10-15(16)21-17(23)20-14-6-4-12(5-7-14)13-8-18-19-9-13/h4-9,15-16H,3,10-11H2,1-2H3,(H,18,19)(H2,20,21,23)/t15-,16-/m0/s1
• InChIKey: LEJXVPVYIZWBRL-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea
• IUPAC传统名: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[4-(1H-pyrazol-4-yl)phenyl]urea
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]-N'-[4-(1H-pyrazol-4-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.318648
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.85816485
• LogD (pH = 7.4): 0.84893703
• Log P: 1.3289822
• 摩尔折射率: 94.5006 cm^3
• 极化性: 36.635246 Å^3
• 极化表面积: 82.28 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: 3
• Log P: 1.75
• LOG S: -3.1
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 5