N-cyclopentyl-3-{5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 451283
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n12c(cc(n1)CCC(=O)NC1CCCC1)CN(Cc1cn(nc1)CC)CC2
• Canonical SMILES: CCn1ncc(c1)CN1CCn2c(C1)cc(n2)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C20H30N6O/c1-2-25-14-16(12-21-25)13-24-9-10-26-19(15-24)11-18(23-26)7-8-20(27)22-17-5-3-4-6-17/h11-12,14,17H,2-10,13,15H2,1H3,(H,22,27)
• InChIKey: DYEDUWBXAHTHAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.477591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14168918
• LogD (pH = 7.4): 1.1937252
• Log P: 1.3277882
• 摩尔折射率: 128.2941 cm^3
• 极化性: 40.43287 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.25
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7