2-chloro-4-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridine

• ChemBase编号: 793973
• 分子式: C17H18ClN5O2
• 平均质量: 359.81012
• 单一同位素质量: 359.11490252
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(ncc1)Cl)CC2)C(=O)N1CCCC1
• Canonical SMILES: Clc1nccc(c1)C(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C17H18ClN5O2/c18-15-9-12(3-4-19-15)16(24)22-7-8-23-13(11-22)10-14(20-23)17(25)21-5-1-2-6-21/h3-4,9-10H,1-2,5-8,11H2
• InChIKey: MUZCIDJUHUASIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridine
• IUPAC传统名: 2-chloro-4-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridine
• 别名: 5-(2-chloroisonicotinoyl)-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8682359
• LogD (pH = 7.4): 0.8682372
• Log P: 0.86823726
• 摩尔折射率: 106.1043 cm^3
• 极化性: 34.96798 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.16
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2