N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 444199
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)C
• Canonical SMILES: Cc1cc(CNC(=O)c2cc3n(n2)cccn3)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C19H19N5O/c1-11-7-14(18-15(8-11)12(2)13(3)22-18)10-21-19(25)16-9-17-20-5-4-6-24(17)23-16/h4-9,22H,10H2,1-3H3,(H,21,25)
• InChIKey: JXTKDFTXHNVLRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.866498
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1627781
• LogD (pH = 7.4): 3.1627784
• Log P: 3.1627786
• 摩尔折射率: 108.3079 cm^3
• 极化性: 37.153305 Å^3
• 极化表面积: 75.08 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: 2.34
• LOG S: -4.74
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 3