5-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 640337
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1Cc2n(nc(c2)C(=O)NC2CC2)CC1
• Canonical SMILES: O=C(c1cc2n(n1)CCN(C2)C(=O)c1c(C)[nH]c(c1C)C(=O)C)NC1CC1
• InChI: InChI=1S/C19H23N5O3/c1-10-16(11(2)20-17(10)12(3)25)19(27)23-6-7-24-14(9-23)8-15(22-24)18(26)21-13-4-5-13/h8,13,20H,4-7,9H2,1-3H3,(H,21,26)
• InChIKey: MAFZXFRAZFHDEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-N-cyclopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-N-cyclopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.44784
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36829326
• LogD (pH = 7.4): 0.36829087
• Log P: 0.3682943
• 摩尔折射率: 112.3986 cm^3
• 极化性: 37.04949 Å^3
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.27
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 4