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

• ChemBase编号: 580817
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(Sc2c(NC(=O)N3[C@H](COC)CCC3)cccc2)c([nH]nc1C)C
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H24N4O2S/c1-12-17(13(2)21-20-12)25-16-9-5-4-8-15(16)19-18(23)22-10-6-7-14(22)11-24-3/h4-5,8-9,14H,6-7,10-11H2,1-3H3,(H,19,23)(H,20,21)/t14-/m0/s1
• InChIKey: UMZBNSIIUXPRNF-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.280515
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.565951
• LogD (pH = 7.4): 2.5671954
• Log P: 2.5672169
• 摩尔折射率: 103.7585 cm^3
• 极化性: 38.493324 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 2.37
• LOG S: -3.85
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5