N-(prop-2-en-1-yl)-2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]aniline

• ChemBase编号: 720723
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(NCC=C)cccc1)CC2)C(=O)N1CCCC1
• Canonical SMILES: C=CCNc1ccccc1C(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C21H25N5O2/c1-2-9-22-18-8-4-3-7-17(18)20(27)25-12-13-26-16(15-25)14-19(23-26)21(28)24-10-5-6-11-24/h2-4,7-8,14,22H,1,5-6,9-13,15H2
• InChIKey: QYHIFZIOJYYBBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(prop-2-en-1-yl)-2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]aniline
• IUPAC传统名: N-(prop-2-en-1-yl)-2-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]aniline
• 别名: N-allyl-2-{[2-(pyrrolidin-1-ylcarbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}aniline

理论计算性质

JChem

• Acid pKa: 17.921856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1151812
• LogD (pH = 7.4): 2.115709
• Log P: 2.1157157
• 摩尔折射率: 121.7516 cm^3
• 极化性: 40.270657 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5