N-[(3S)-1-benzylpyrrolidin-3-yl]-3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 591859
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c12c(c(nn1cc(cn2)C)C(=O)N[C@@H]1CN(Cc2ccccc2)CC1)Cl
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H20ClN5O/c1-13-9-21-18-16(20)17(23-25(18)10-13)19(26)22-15-7-8-24(12-15)11-14-5-3-2-4-6-14/h2-6,9-10,15H,7-8,11-12H2,1H3,(H,22,26)/t15-/m0/s1
• InChIKey: ZNJVBJRGOSOEGI-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-benzylpyrrolidin-3-yl]-3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(3S)-1-benzylpyrrolidin-3-yl]-3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[(3S)-1-benzylpyrrolidin-3-yl]-3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.302278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6630281
• LogD (pH = 7.4): 2.3894012
• Log P: 2.9219248
• 摩尔折射率: 112.421 cm^3
• 极化性: 38.53431 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.49
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4