5-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 555960
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c1(nn2c(c1)CN(Cc1[nH]c3c(c1C)cc(cc3)F)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C19H22FN5O2/c1-12-15-8-13(20)2-3-16(15)22-18(12)11-24-5-6-25-14(10-24)9-17(23-25)19(27)21-4-7-26/h2-3,8-9,22,26H,4-7,10-11H2,1H3,(H,21,27)
• InChIKey: LDQRDEBFHBAVHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.019218
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.928065
• LogD (pH = 7.4): 1.254161
• Log P: 1.260403
• 摩尔折射率: 112.1422 cm^3
• 极化性: 38.589874 Å^3
• 极化表面积: 86.18 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: 4
• 质子供体: 3
• Log P: 1.49
• LOG S: -3.18
• 极化表面积: 86.18 Å^2
• 可自由旋转的化学键: 5