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

• ChemBase编号: 645775
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H21N5O/c1-2-14-15-5-3-4-6-16(15)21-17(14)18(24)20-10-12-9-13-11-19-7-8-23(13)22-12/h3-6,9,19,21H,2,7-8,10-11H2,1H3,(H,20,24)
• InChIKey: ULPBASVFOJHALG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-indole-2-carboxamide
• IUPAC传统名: 3-ethyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-indole-2-carboxamide
• 别名: 3-ethyl-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: 13.433578
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.5299782
• LogD (pH = 7.4): 1.1383446
• Log P: 1.5649455
• 摩尔折射率: 104.7896 cm^3
• 极化性: 36.458687 Å^3
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.98
• LOG S: -3.25
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 4