2-{[2-(2H-1,2,3-benzotriazol-2-yl)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 719369
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H22N8O2/c1-23(2)18(28)24-7-8-25-14(11-24)9-13(20-25)10-19-17(27)12-26-21-15-5-3-4-6-16(15)22-26/h3-6,9H,7-8,10-12H2,1-2H3,(H,19,27)
• InChIKey: BYXVONVIAAESCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2H-1,2,3-benzotriazol-2-yl)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[2-(1,2,3-benzotriazol-2-yl)acetamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(2H-1,2,3-benzotriazol-2-ylacetyl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.13
• LOG S: -3.41
• 极化表面积: 101.18 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 124.586 cm^3
• 极化性: 39.586514 Å^3
• 极化表面积: 101.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.210185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35434914
• LogD (pH = 7.4): -0.35432208
• Log P: -0.35432112