N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 794045
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCCc1n2c(nc1)cccc2
• Canonical SMILES: O=C(CCc1cc2n(n1)CCNC2)NCCc1cnc2n1cccc2
• InChI: InChI=1S/C18H22N6O/c25-18(5-4-14-11-16-12-19-8-10-24(16)22-14)20-7-6-15-13-21-17-3-1-2-9-23(15)17/h1-3,9,11,13,19H,4-8,10,12H2,(H,20,25)
• InChIKey: MMEMCSXKNHQBKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-(2-imidazo[1,2-a]pyridin-3-ylethyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: -0.53
• LOG S: -2.52
• 极化表面积: 76.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): -3.2575018
• LogD (pH = 7.4): -0.9026463
• Log P: -0.42836517
• 摩尔折射率: 107.5555 cm^3
• 极化性: 36.344006 Å^3
• 极化表面积: 76.25 Å^2
• 可自由旋转的化学键: 6
• Acid pKa: 15.45665
• 质子受体: 4
• 质子供体: 2
• 里宾斯基五规则: true