N-butyl-2-[2-(cyclopentylcarbamoyl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 628252
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c12n(nc(c1)CCC(=O)NC1CCCC1)CCN(C(=O)NCCCC)C2
• Canonical SMILES: CCCCNC(=O)N1CCn2c(C1)cc(n2)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C19H31N5O2/c1-2-3-10-20-19(26)23-11-12-24-17(14-23)13-16(22-24)8-9-18(25)21-15-6-4-5-7-15/h13,15H,2-12,14H2,1H3,(H,20,26)(H,21,25)
• InChIKey: GATKMYZXWJPXGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[2-(cyclopentylcarbamoyl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: N-butyl-2-[2-(cyclopentylcarbamoyl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: N-butyl-2-[3-(cyclopentylamino)-3-oxopropyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.840729
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2595229
• LogD (pH = 7.4): 1.2595704
• Log P: 1.259571
• 摩尔折射率: 111.7477 cm^3
• 极化性: 38.710583 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.93
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7