N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 843037
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N[C@@H]1[C@H](CN(C(=O)C)C1)C1CC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C)C
• InChI: InChI=1S/C18H28N4O3/c1-4-25-8-7-22-17(9-12(2)20-22)18(24)19-16-11-21(13(3)23)10-15(16)14-5-6-14/h9,14-16H,4-8,10-11H2,1-3H3,(H,19,24)/t15-,16+/m1/s1
• InChIKey: ORQNIBFHAOSRGA-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-ethoxyethyl)-5-methylpyrazole-3-carboxamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.509412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22255765
• LogD (pH = 7.4): -0.2224493
• Log P: -0.22244789
• 摩尔折射率: 105.8183 cm^3
• 极化性: 36.090324 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.12
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7