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

• ChemBase编号: 513663
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c1(nn2c(c1)CN(Cc1nc[nH]c1)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1c[nH]cn1)NC1CC1
• InChI: InChI=1S/C14H18N6O/c21-14(17-10-1-2-10)13-5-12-8-19(3-4-20(12)18-13)7-11-6-15-9-16-11/h5-6,9-10H,1-4,7-8H2,(H,15,16)(H,17,21)
• InChIKey: IGAJWKWJMGVHMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.885201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9533023
• LogD (pH = 7.4): -0.3238344
• Log P: -0.29581496
• 摩尔折射率: 89.2721 cm^3
• 极化性: 29.296633 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.16
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4