(2S)-N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-2-(methoxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 829972
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(nc(cc1C)C)Cc1ccc(NC(=O)N2[C@H](COC)CCC2)cc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H26N4O2/c1-14-11-15(2)23(21-14)12-16-6-8-17(9-7-16)20-19(24)22-10-4-5-18(22)13-25-3/h6-9,11,18H,4-5,10,12-13H2,1-3H3,(H,20,24)/t18-/m0/s1
• InChIKey: DWFWNIFCAPYZAA-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-2-(methoxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-N-{4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}-2-(methoxymethyl)pyrrolidine-1-carboxamide
• 别名: (2S)-N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-2-(methoxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.461065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2238486
• LogD (pH = 7.4): 2.226581
• Log P: 2.2266164
• 摩尔折射率: 110.903 cm^3
• 极化性: 37.201767 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: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.92
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5