N-[(3S,4R)-1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 437443
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C)C
• Canonical SMILES: Cc1cc2n(n1)c(C)cc(n2)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C17H25N5O3S/c1-10(2)13-8-21(9-15(13)20-26(5,24)25)17(23)14-7-12(4)22-16(18-14)6-11(3)19-22/h6-7,10,13,15,20H,8-9H2,1-5H3/t13-,15+/m0/s1
• InChIKey: SEEHANPDTVDXRC-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.399283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34356806
• LogD (pH = 7.4): 0.3433741
• Log P: 0.34376165
• 摩尔折射率: 109.1418 cm^3
• 极化性: 38.144962 Å^3
• 极化表面积: 96.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.42
• 极化表面积: 96.67 Å^2
• 可自由旋转的化学键: 3