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

• ChemBase编号: 577805
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1cc(c2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1cccnc1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H23N5O/c27-21(8-7-19-13-20-15-23-10-3-11-26(20)25-19)24-18-6-1-4-16(12-18)17-5-2-9-22-14-17/h1-2,4-6,9,12-14,23H,3,7-8,10-11,15H2,(H,24,27)
• InChIKey: VLEVDXKZQYMWOD-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-[3-(pyridin-3-yl)phenyl]propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[3-(pyridin-3-yl)phenyl]propanamide
• 别名: N-[3-(3-pyridinyl)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: 14.016393
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3664008
• LogD (pH = 7.4): 0.312767
• Log P: 1.5879784
• 摩尔折射率: 117.7247 cm^3
• 极化性: 41.598568 Å^3
• 极化表面积: 71.84 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: 1.22
• LOG S: -2.88
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5