N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 779343
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)CCc1nn2c(c1)CNCC2)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCC2)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H24N6O/c1-22(11-16-14-3-2-4-15(14)19-20-16)17(24)6-5-12-9-13-10-18-7-8-23(13)21-12/h9,18H,2-8,10-11H2,1H3,(H,19,20)
• InChIKey: HEQOEAVXUXSBFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.415944
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.925963
• LogD (pH = 7.4): -0.25203294
• Log P: 0.18648152
• 摩尔折射率: 103.9088 cm^3
• 极化性: 34.84313 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.54
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5