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

• ChemBase编号: 828832
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(CCn1c(C)nc2c1cccc2)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H22N6O/c1-13-21-16-4-2-3-5-17(16)23(13)8-6-18(25)20-11-14-10-15-12-19-7-9-24(15)22-14/h2-5,10,19H,6-9,11-12H2,1H3,(H,20,25)
• InChIKey: ODWOBDSWMIAJBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.258988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4977796
• LogD (pH = 7.4): -0.17165463
• Log P: 0.27860436
• 摩尔折射率: 105.9591 cm^3
• 极化性: 37.617146 Å^3
• 极化表面积: 76.77 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: -2.9
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5