(2S)-2-(hydroxymethyl)-N-(1-methyl-1H-indazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 718840
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: C(=O)(N1[C@H](CO)CCC1)Nc1cc2c(n(nc2)C)cc1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)Nc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C14H18N4O2/c1-17-13-5-4-11(7-10(13)8-15-17)16-14(20)18-6-2-3-12(18)9-19/h4-5,7-8,12,19H,2-3,6,9H2,1H3,(H,16,20)/t12-/m0/s1
• InChIKey: CFSLZWQRCIOAQO-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(hydroxymethyl)-N-(1-methyl-1H-indazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-(hydroxymethyl)-N-(1-methylindazol-5-yl)pyrrolidine-1-carboxamide
• 别名: (2S)-2-(hydroxymethyl)-N-(1-methyl-1H-indazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.114623
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5469476
• LogD (pH = 7.4): 0.54696226
• Log P: 0.5469632
• 摩尔折射率: 88.1257 cm^3
• 极化性: 29.669924 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.02
• LOG S: -2.53
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 2