2-(2-methyl-1H-1,3-benzodiazol-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase编号: 822018
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1(c(nc2c1cccc2)C)CC(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(Cn1c(C)nc2c1cccc2)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H20N6O/c1-12-20-15-4-2-3-5-16(15)22(12)11-17(24)19-9-13-8-14-10-18-6-7-23(14)21-13/h2-5,8,18H,6-7,9-11H2,1H3,(H,19,24)
• InChIKey: RYRPZRWWOMSOGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-1,3-benzodiazol-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• IUPAC传统名: 2-(2-methyl-1,3-benzodiazol-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• 别名: 2-(2-methyl-1H-benzimidazol-1-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.489302
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6916504
• LogD (pH = 7.4): -0.40550536
• Log P: 0.04159163
• 摩尔折射率: 101.2597 cm^3
• 极化性: 35.774334 Å^3
• 极化表面积: 76.77 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: -0.16
• LOG S: -2.74
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 4