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

• ChemBase编号: 657991
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n12c(cc(n1)CCC(=O)NCCO)CN(CC2)CC1OCCCC1
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)CC1CCCCO1
• InChI: InChI=1S/C17H28N4O3/c22-9-6-18-17(23)5-4-14-11-15-12-20(7-8-21(15)19-14)13-16-3-1-2-10-24-16/h11,16,22H,1-10,12-13H2,(H,18,23)
• InChIKey: VHGPCXOWTWDHNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.156677
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5095603
• LogD (pH = 7.4): -0.4291386
• Log P: -0.36299914
• 摩尔折射率: 102.7643 cm^3
• 极化性: 35.452915 Å^3
• 极化表面积: 79.62 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: 5
• 质子供体: 2
• Log P: -1.35
• LOG S: -1.81
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7