3-{imidazo[1,2-a]pyridin-2-yl}-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide

• ChemBase编号: 823649
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n12nc(cc1CNCCC2)CNC(=O)CCc1nc2n(c1)cccc2
• Canonical SMILES: O=C(CCc1nc2n(c1)cccc2)NCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H22N6O/c25-18(6-5-14-13-23-8-2-1-4-17(23)21-14)20-11-15-10-16-12-19-7-3-9-24(16)22-15/h1-2,4,8,10,13,19H,3,5-7,9,11-12H2,(H,20,25)
• InChIKey: GXJUVZOOCMFLGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide
• 别名: 3-imidazo[1,2-a]pyridin-2-yl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.227119
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8918421
• LogD (pH = 7.4): -1.5513415
• Log P: -0.2668944
• 摩尔折射率: 107.1558 cm^3
• 极化性: 36.342834 Å^3
• 极化表面积: 76.25 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: -0.52
• LOG S: -2.53
• 极化表面积: 76.25 Å^2
• 可自由旋转的化学键: 5