N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 674677
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(cn(nc1)C(C)C)C(=O)N[C@@H]1[C@H](CN(C1)C)OCC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C14H24N4O2/c1-5-20-13-9-17(4)8-12(13)16-14(19)11-6-15-18(7-11)10(2)3/h6-7,10,12-13H,5,8-9H2,1-4H3,(H,16,19)/t12-,13-/m0/s1
• InChIKey: QJKWHMDFRBRNDS-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-isopropylpyrazole-4-carboxamide
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.467534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4650754
• LogD (pH = 7.4): 0.17184165
• Log P: 0.5252914
• 摩尔折射率: 89.2865 cm^3
• 极化性: 29.818764 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 0.15
• LOG S: -2.68
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5