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

• ChemBase编号: 630093
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1Cc2n(nc(c2)CCC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C18H22N6O3/c1-22-17(26)7-5-15(21-22)18(27)23-8-9-24-14(11-23)10-13(20-24)4-6-16(25)19-12-2-3-12/h5,7,10,12H,2-4,6,8-9,11H2,1H3,(H,19,25)
• InChIKey: VGIJCBCEZOWSTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.220346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7339255
• LogD (pH = 7.4): -0.73387825
• Log P: -0.7338776
• 摩尔折射率: 109.584 cm^3
• 极化性: 36.769466 Å^3
• 极化表面积: 99.9 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: -3.08
• LOG S: -0.58
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 5