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

• ChemBase编号: 388961
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCN(C(=O)c1sc(cc1)CC)C2
• Canonical SMILES: CCc1ccc(s1)C(=O)N1CCn2c(C1)cc(n2)CCC(=O)NC1CC1
• InChI: InChI=1S/C19H24N4O2S/c1-2-16-6-7-17(26-16)19(25)22-9-10-23-15(12-22)11-14(21-23)5-8-18(24)20-13-3-4-13/h6-7,11,13H,2-5,8-10,12H2,1H3,(H,20,24)
• InChIKey: XOIAFPIVJBQGIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.097875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0138414
• LogD (pH = 7.4): 2.0138888
• Log P: 2.0138893
• 摩尔折射率: 112.2394 cm^3
• 极化性: 38.197945 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.34
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6