1-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(3-methyl-1-phenyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 593323
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n(nc(c1)C)c1ccccc1)NC(=O)N[C@@H]1[C@H](CN(C1)C)OCC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1cc(nn1c1ccccc1)C)C
• InChI: InChI=1S/C18H25N5O2/c1-4-25-16-12-22(3)11-15(16)19-18(24)20-17-10-13(2)21-23(17)14-8-6-5-7-9-14/h5-10,15-16H,4,11-12H2,1-3H3,(H2,19,20,24)/t15-,16-/m0/s1
• InChIKey: FGLKNZFQJJEPEV-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(3-methyl-1-phenyl-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(5-methyl-2-phenylpyrazol-3-yl)urea
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.987421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.50914025
• LogD (pH = 7.4): 1.1998075
• Log P: 1.6840526
• 摩尔折射率: 97.8835 cm^3
• 极化性: 37.721977 Å^3
• 极化表面积: 71.42 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: 2.42
• LOG S: -3.77
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5