N-[(5-fluoro-1H-indol-2-yl)methyl]-N,5-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 832295
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C19H22FN5O/c1-23-6-3-7-25-16(12-23)10-18(22-25)19(26)24(2)11-15-9-13-8-14(20)4-5-17(13)21-15/h4-5,8-10,21H,3,6-7,11-12H2,1-2H3
• InChIKey: NGFZBUYACQESEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N,5-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N,5-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N,5-dimethyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.722305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19179139
• LogD (pH = 7.4): 1.5692886
• Log P: 1.7207195
• 摩尔折射率: 110.5708 cm^3
• 极化性: 38.028915 Å^3
• 极化表面积: 57.16 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: 1
• Log P: 1.53
• LOG S: -3.1
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 3