N-cyclopropyl-5-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 319193
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1Cc2n(nc(c2)C(=O)NC2CC2)CC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C19H20N6O3/c1-11-2-5-17(28-11)14-9-16(22-21-14)19(27)24-6-7-25-13(10-24)8-15(23-25)18(26)20-12-3-4-12/h2,5,8-9,12H,3-4,6-7,10H2,1H3,(H,20,26)(H,21,22)
• InChIKey: AUSZJXBKLCVQBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 极化表面积: 109.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.659039
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6145516
• LogD (pH = 7.4): 0.59214824
• Log P: 0.6148476
• 摩尔折射率: 113.0383 cm^3
• 极化性: 38.45191 Å^3

Provided by Chembridge

• 极化表面积: 109.05 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.24