(1R,2S)-2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)cyclopentane-1-carboxamide

• ChemBase编号: 688197
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n12c(nc(cc1N[C@@H]1[C@H](C(=O)N)CCC1)c1ccccc1)cc(n2)C
• Canonical SMILES: NC(=O)[C@@H]1CCC[C@@H]1Nc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-12-10-17-22-16(13-6-3-2-4-7-13)11-18(24(17)23-12)21-15-9-5-8-14(15)19(20)25/h2-4,6-7,10-11,14-15,21H,5,8-9H2,1H3,(H2,20,25)/t14-,15+/m1/s1
• InChIKey: WRJRBWMNXSOPTP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)cyclopentane-1-carboxamide
• IUPAC传统名: (1R,2S)-2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)cyclopentane-1-carboxamide
• 别名: (1R*,2S*)-2-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.037273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3055751
• LogD (pH = 7.4): 2.3058949
• Log P: 2.305899
• 摩尔折射率: 106.8977 cm^3
• 极化性: 37.766502 Å^3
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.51
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 4