N-[2-(dimethylamino)ethyl]-5-(3-methyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 689285
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)NCCN(C)C)CC2)[nH]nc(c1)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C16H23N7O2/c1-11-8-14(19-18-11)16(25)22-6-7-23-12(10-22)9-13(20-23)15(24)17-4-5-21(2)3/h8-9H,4-7,10H2,1-3H3,(H,17,24)(H,18,19)
• InChIKey: ZPTRZIWKAUFQKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.85961
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8813703
• LogD (pH = 7.4): -2.1340957
• Log P: -1.1718161
• 摩尔折射率: 106.1329 cm^3
• 极化性: 34.74111 Å^3
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -3.16
• LOG S: -0.33
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 5