N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 362044
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12n(c(cn1)CNC(=O)CCc1nn3c(c1)CNCCC3)cccc2C
• Canonical SMILES: O=C(NCc1cnc2n1cccc2C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H24N6O/c1-14-4-2-8-24-17(13-22-19(14)24)12-21-18(26)6-5-15-10-16-11-20-7-3-9-25(16)23-15/h2,4,8,10,13,20H,3,5-7,9,11-12H2,1H3,(H,21,26)
• InChIKey: NKAWTGUTUJUDHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.304832
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.573507
• LogD (pH = 7.4): -1.2334372
• Log P: 0.08505623
• 摩尔折射率: 112.5967 cm^3
• 极化性: 38.105183 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: -0.06
• LOG S: -3.03
• 极化表面积: 76.25 Å^2
• 可自由旋转的化学键: 5