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

• ChemBase编号: 506132
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCN(C(=O)c1cc(ncc1)OC)C2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C18H23N5O4/c1-27-17-10-13(4-5-20-17)18(26)22-7-8-23-15(12-22)11-14(21-23)2-3-16(25)19-6-9-24/h4-5,10-11,24H,2-3,6-9,12H2,1H3,(H,19,25)
• InChIKey: XLJSKYSDRULICI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.975783
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.92604667
• LogD (pH = 7.4): -0.92597514
• Log P: -0.9259742
• 摩尔折射率: 109.4701 cm^3
• 极化性: 37.105774 Å^3
• 极化表面积: 109.58 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: 6
• 质子供体: 2
• Log P: -1.76
• LOG S: -1.73
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 7