3,5-dimethyl-1-{1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl}-1H-pyrazole

• ChemBase编号: 712821
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)c1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C18H24N6/c1-12(2)16-10-18(24-17(20-16)5-7-19-24)22-8-6-15(11-22)23-14(4)9-13(3)21-23/h5,7,9-10,12,15H,6,8,11H2,1-4H3
• InChIKey: NZGUKHDLVOVZRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-{1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl}-1H-pyrazole
• IUPAC传统名: 1-(1-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidin-3-yl)-3,5-dimethylpyrazole
• 别名: 7-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-5-isopropylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7311003
• LogD (pH = 7.4): 2.7338786
• Log P: 2.7339141
• 摩尔折射率: 116.5486 cm^3
• 极化性: 35.450787 Å^3

Provided by Chembridge

• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.79