5-fluoro-1,3-dimethyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-indole-2-carboxamide

• ChemBase编号: 361533
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: n1(c(c(c2c1ccc(c2)F)C)C(=O)NCc1nn2c(c1)CNCC2)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(n2C)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H20FN5O/c1-11-15-7-12(19)3-4-16(15)23(2)17(11)18(25)21-9-13-8-14-10-20-5-6-24(14)22-13/h3-4,7-8,20H,5-6,9-10H2,1-2H3,(H,21,25)
• InChIKey: CSLITILSQLVFAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1,3-dimethyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-1,3-dimethyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}indole-2-carboxamide
• 别名: 5-fluoro-1,3-dimethyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.353651
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6081689
• LogD (pH = 7.4): 1.0601543
• Log P: 1.4867548
• 摩尔折射率: 105.3017 cm^3
• 极化性: 36.03238 Å^3
• 极化表面积: 63.88 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: 3
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.19
• 极化表面积: 63.88 Å^2
• 可自由旋转的化学键: 3