5-benzyl-N-[2-(1,3-thiazol-4-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 786277
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccccc1)C(=O)NCCc1ncsc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1ccccc1)NCCc1cscn1
• InChI: InChI=1S/C19H21N5OS/c25-19(20-7-6-16-13-26-14-21-16)18-10-17-12-23(8-9-24(17)22-18)11-15-4-2-1-3-5-15/h1-5,10,13-14H,6-9,11-12H2,(H,20,25)
• InChIKey: MZBDTHBTMOUPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-N-[2-(1,3-thiazol-4-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-benzyl-N-[2-(1,3-thiazol-4-yl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-benzyl-N-[2-(1,3-thiazol-4-yl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.058049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.412602
• LogD (pH = 7.4): 1.963004
• Log P: 1.9773692
• 摩尔折射率: 113.6265 cm^3
• 极化性: 38.711166 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.1
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6