N-(2-hydroxyethyl)-3-[5-(1H-indol-5-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide

• ChemBase编号: 754287
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n12c(cc(n1)CCC(=O)NCCO)CN(Cc1cc3c([nH]cc3)cc1)CC2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H25N5O2/c26-10-7-22-20(27)4-2-17-12-18-14-24(8-9-25(18)23-17)13-15-1-3-19-16(11-15)5-6-21-19/h1,3,5-6,11-12,21,26H,2,4,7-10,13-14H2,(H,22,27)
• InChIKey: QYFJHZFKRBVWLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-[5-(1H-indol-5-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-[5-(1H-indol-5-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• 别名: N-(2-hydroxyethyl)-3-[5-(1H-indol-5-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.140385
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.93769765
• LogD (pH = 7.4): 0.44385472
• Log P: 0.59707826
• 摩尔折射率: 115.6077 cm^3
• 极化性: 41.04203 Å^3
• 极化表面积: 86.18 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: 3
• Log P: -0.59
• LOG S: -2.69
• 极化表面积: 86.18 Å^2
• 可自由旋转的化学键: 7