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

• ChemBase编号: 502825
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1c(CCc2ncccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1CCc1ccccn1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C23H27N5O/c29-23(12-11-20-16-21-17-24-13-5-15-28(21)27-20)26-22-8-2-1-6-18(22)9-10-19-7-3-4-14-25-19/h1-4,6-8,14,16,24H,5,9-13,15,17H2,(H,26,29)
• InChIKey: AQNNQFLXBGPQSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-{2-[2-(pyridin-2-yl)ethyl]phenyl}propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-{2-[2-(pyridin-2-yl)ethyl]phenyl}propanamide
• 别名: N-{2-[2-(2-pyridinyl)ethyl]phenyl}-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: 14.22584
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.86906624
• LogD (pH = 7.4): 1.0703448
• Log P: 2.3510318
• 摩尔折射率: 126.5029 cm^3
• 极化性: 43.75849 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.23
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7