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

• ChemBase编号: 467121
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCc1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H29N5O2/c28-21(9-8-19-14-20-16-23-10-3-13-27(20)25-19)24-15-17-4-6-18(7-5-17)22(29)26-11-1-2-12-26/h4-7,14,23H,1-3,8-13,15-16H2,(H,24,28)
• InChIKey: MEZAJCGCFHBAHA-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-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}propanamide
• 别名: N-[4-(1-pyrrolidinylcarbonyl)benzyl]-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: 15.343492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3267162
• LogD (pH = 7.4): -0.7052901
• Log P: 0.56912
• 摩尔折射率: 124.2124 cm^3
• 极化性: 42.85338 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.54
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6