N-cyclopropyl-5-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 490584
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1Cc2n(nc(c2)C(=O)NC2CC2)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C19H24N6O2/c1-11-2-5-15-14(8-11)17(22-21-15)19(27)24-6-7-25-13(10-24)9-16(23-25)18(26)20-12-3-4-12/h9,11-12H,2-8,10H2,1H3,(H,20,26)(H,21,22)
• InChIKey: BFVJCQHONQDNAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.230151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9350516
• LogD (pH = 7.4): 0.9350893
• Log P: 0.9351532
• 摩尔折射率: 112.3405 cm^3
• 极化性: 37.1997 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.86
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 3