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

• ChemBase编号: 659851
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCC1CN(c2ccc(cc2)C)CC1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCC1CCN(C1)c1ccc(cc1)C
• InChI: InChI=1S/C22H31N5O/c1-17-3-6-20(7-4-17)26-12-9-18(16-26)14-24-22(28)8-5-19-13-21-15-23-10-2-11-27(21)25-19/h3-4,6-7,13,18,23H,2,5,8-12,14-16H2,1H3,(H,24,28)
• InChIKey: ZVUNNTYBWRMXER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-{[1-(4-methylphenyl)-3-pyrrolidinyl]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: 15.881626
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.590962
• LogD (pH = 7.4): 0.3493342
• Log P: 1.6297935
• 摩尔折射率: 124.296 cm^3
• 极化性: 42.926025 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.78
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6