N-cyclopropyl-5-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 656186
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nn2c(c1)CN(C(=O)C(n1c(ncc1)C(C)C)C)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C19H26N6O2/c1-12(2)17-20-6-7-24(17)13(3)19(27)23-8-9-25-15(11-23)10-16(22-25)18(26)21-14-4-5-14/h6-7,10,12-14H,4-5,8-9,11H2,1-3H3,(H,21,26)
• InChIKey: FZQLDATVLHSGDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[2-(2-isopropylimidazol-1-yl)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 摩尔折射率: 111.9845 cm^3
• 极化性: 38.199512 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.166562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.008049386
• LogD (pH = 7.4): 0.8261263
• Log P: 0.95873636

Provided by Chembridge

• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.48