1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one

• ChemBase编号: 475244
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CCc2nn3c(c2)CNCC3)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H26N6O/c1-13-9-14(2)24(20-13)16-5-7-22(12-16)18(25)4-3-15-10-17-11-19-6-8-23(17)21-15/h9-10,16,19H,3-8,11-12H2,1-2H3
• InChIKey: ZKEPAYVCJSZBOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• 别名: 2-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-3-oxopropyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3018146
• LogD (pH = 7.4): -0.6252604
• Log P: -0.1867124
• 摩尔折射率: 118.5185 cm^3
• 极化性: 36.681274 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.02
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4