1-[(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-2-yl)methyl]-1H-pyrazole

• ChemBase编号: 664477
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1C(Cn2nccc2)CCC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCCC1Cn1cccn1
• InChI: InChI=1S/C16H18N6O/c1-12-8-17-15-14(9-19-22(15)10-12)16(23)21-7-2-4-13(21)11-20-6-3-5-18-20/h3,5-6,8-10,13H,2,4,7,11H2,1H3
• InChIKey: IBCLPKUYQQXWGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-2-yl)methyl]-1H-pyrazole
• IUPAC传统名: 1-[(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-2-yl)methyl]pyrazole
• 别名: 6-methyl-3-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1593968
• LogD (pH = 7.4): 1.1595302
• Log P: 1.159532
• 摩尔折射率: 107.8902 cm^3
• 极化性: 31.902494 Å^3
• 极化表面积: 68.32 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: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.32
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 3