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

• ChemBase编号: 750000
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c12n(nc(c1)CN(CCOC)C)CCN(C2)C(C(=O)NC1CCCC1)C
• Canonical SMILES: COCCN(Cc1nn2c(c1)CN(CC2)C(C(=O)NC1CCCC1)C)C
• InChI: InChI=1S/C19H33N5O2/c1-15(19(25)20-16-6-4-5-7-16)23-8-9-24-18(14-23)12-17(21-24)13-22(2)10-11-26-3/h12,15-16H,4-11,13-14H2,1-3H3,(H,20,25)
• InChIKey: SDCMFGWDWPYPQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(2-{[(2-methoxyethyl)(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)propanamide
• IUPAC传统名: N-cyclopentyl-2-(2-{[(2-methoxyethyl)(methyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl)propanamide
• 别名: N-cyclopentyl-2-[2-{[(2-methoxyethyl)(methyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.119613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7155823
• LogD (pH = 7.4): 0.7601122
• Log P: 0.8850548
• 摩尔折射率: 114.1872 cm^3
• 极化性: 40.015327 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.31
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8