N-[1-(1H-indol-2-yl)ethyl]-N,5-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 843937
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N(C(c1[nH]c2c(c1)cccc2)C)C
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)N(C(c1cc2c([nH]1)cccc2)C)C
• InChI: InChI=1S/C19H23N5O/c1-13(17-10-14-6-4-5-7-16(14)20-17)23(3)19(25)18-11-15-12-22(2)8-9-24(15)21-18/h4-7,10-11,13,20H,8-9,12H2,1-3H3
• InChIKey: MHHRAMUHMRWUHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-2-yl)ethyl]-N,5-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[1-(1H-indol-2-yl)ethyl]-N,5-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[1-(1H-indol-2-yl)ethyl]-N,5-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.578152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4469684
• LogD (pH = 7.4): 1.9234332
• Log P: 1.9346328
• 摩尔折射率: 109.9078 cm^3
• 极化性: 38.382843 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: 1.56
• LOG S: -2.99
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 3