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

• ChemBase编号: 657956
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)NC3CC3)CC2)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1CCn2c(C1)cc(n2)CCC(=O)NC1CC1)C
• InChI: InChI=1S/C20H28N6O2/c1-4-25-14(3)19(13(2)22-25)20(28)24-9-10-26-17(12-24)11-16(23-26)7-8-18(27)21-15-5-6-15/h11,15H,4-10,12H2,1-3H3,(H,21,27)
• InChIKey: DPMVAZXBSOZLBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.109117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12567563
• LogD (pH = 7.4): 0.12617168
• Log P: 0.12617801
• 摩尔折射率: 129.1624 cm^3
• 极化性: 39.867527 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.47
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6