N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 640109
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: n12nc(cc1CNCC2)CCC(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)CCc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C19H22FN5O/c1-24(12-16-9-13-8-14(20)2-4-18(13)22-16)19(26)5-3-15-10-17-11-21-6-7-25(17)23-15/h2,4,8-10,21-22H,3,5-7,11-12H2,1H3
• InChIKey: NDTZFRYUDCWQHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.722594
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9218216
• LogD (pH = 7.4): 0.7519984
• Log P: 1.1905115
• 摩尔折射率: 109.0113 cm^3
• 极化性: 38.2332 Å^3
• 极化表面积: 65.95 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: 3
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.14
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 5