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

• ChemBase编号: 641058
• 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(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C19H23N5O/c1-21-9-12-24-16(14-21)13-17(20-24)19(25)22(2)10-11-23-8-7-15-5-3-4-6-18(15)23/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: CISWTQPUCCYIHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4111907
• LogD (pH = 7.4): 1.8877761
• Log P: 1.8989805
• 摩尔折射率: 109.9846 cm^3
• 极化性: 38.385414 Å^3
• 极化表面积: 46.3 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: 0
• Log P: 1.87
• LOG S: -3.26
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 4