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

• ChemBase编号: 761742
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCN(C(=O)c1ncc(nc1)C)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C18H22N6O2/c1-12-9-20-16(10-19-12)18(26)23-6-7-24-15(11-23)8-14(22-24)4-5-17(25)21-13-2-3-13/h8-10,13H,2-7,11H2,1H3,(H,21,25)
• InChIKey: FDIJMDUHPIRDIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.071562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9075952
• LogD (pH = 7.4): -0.90754646
• Log P: -0.90754586
• 摩尔折射率: 105.6749 cm^3
• 极化性: 35.920116 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.91
• LOG S: -1.46
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5