N-cyclopropyl-5-[2-(phenylformamido)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 727623
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)CNC(=O)c1ccccc1)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NC1CC1)CNC(=O)c1ccccc1
• InChI: InChI=1S/C19H21N5O3/c25-17(11-20-18(26)13-4-2-1-3-5-13)23-8-9-24-15(12-23)10-16(22-24)19(27)21-14-6-7-14/h1-5,10,14H,6-9,11-12H2,(H,20,26)(H,21,27)
• InChIKey: BOXFEOVJSNMTIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[2-(phenylformamido)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[2-(phenylformamido)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(benzoylamino)acetyl]-N-cyclopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.100336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.007505435
• LogD (pH = 7.4): -0.0075045098
• Log P: -0.0075044204
• 摩尔折射率: 109.9721 cm^3
• 极化性: 36.94799 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: -0.09
• LOG S: -3.11
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5