N-ethyl-1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidine-3-carboxamide

• ChemBase编号: 493350
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(n2c(nc(c1)CC)ccn2)N1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1cc(CC)nc2n1ncc2
• InChI: InChI=1S/C15H21N5O/c1-3-12-9-14(20-13(18-12)5-7-17-20)19-8-6-11(10-19)15(21)16-4-2/h5,7,9,11H,3-4,6,8,10H2,1-2H3,(H,16,21)
• InChIKey: JOLFLWIIEYIXCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.411206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2401577
• LogD (pH = 7.4): 1.2402037
• Log P: 1.2402043
• 摩尔折射率: 91.7683 cm^3
• 极化性: 30.508806 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: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.85
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4