N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 420857
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(n(nc(c1)CC(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)c1cc(nn1C)CC(C)C)C
• InChI: InChI=1S/C16H28N4O2/c1-6-22-15-10-19(4)9-13(15)17-16(21)14-8-12(7-11(2)3)18-20(14)5/h8,11,13,15H,6-7,9-10H2,1-5H3,(H,17,21)/t13-,15-/m0/s1
• InChIKey: NCPQWQLEKZXGFT-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.492806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76679575
• LogD (pH = 7.4): 0.8750795
• Log P: 1.2354033
• 摩尔折射率: 98.3646 cm^3
• 极化性: 33.415043 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 0.52
• LOG S: -1.89
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6