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

• ChemBase编号: 359060
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(c(c(c2c1c(ccc2)C)C)C(=O)NCc1nn2c(c1)CNCC2)C
• Canonical SMILES: O=C(c1c(C)c2c(n1C)c(C)ccc2)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H23N5O/c1-12-5-4-6-16-13(2)18(23(3)17(12)16)19(25)21-10-14-9-15-11-20-7-8-24(15)22-14/h4-6,9,20H,7-8,10-11H2,1-3H3,(H,21,25)
• InChIKey: UUERNSVURPLKTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,7-trimethyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-indole-2-carboxamide
• IUPAC传统名: 1,3,7-trimethyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}indole-2-carboxamide
• 别名: 1,3,7-trimethyl-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: 16.50269
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.23744945
• LogD (pH = 7.4): 1.4308739
• Log P: 1.8574742
• 摩尔折射率: 110.1265 cm^3
• 极化性: 38.14281 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: 0.91
• LOG S: -2.44
• 极化表面积: 63.88 Å^2
• 可自由旋转的化学键: 3