diethyl({3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 494481
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C(c2nc(no2)C)CCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCCC1c1onc(n1)C)CC
• InChI: InChI=1S/C19H25N7O2/c1-4-24(5-2)11-14-9-20-17-15(10-21-26(17)12-14)19(27)25-8-6-7-16(25)18-22-13(3)23-28-18/h9-10,12,16H,4-8,11H2,1-3H3
• InChIKey: HVSYLTGYUUNQJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: diethyl({3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-ethyl-N-[(3-{[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4509399
• LogD (pH = 7.4): 0.33501822
• Log P: 1.3995807
• 摩尔折射率: 117.1517 cm^3
• 极化性: 39.11578 Å^3
• 极化表面积: 92.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.85
• LOG S: -1.73
• 极化表面积: 92.66 Å^2
• 可自由旋转的化学键: 6