N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 406808
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2
• Canonical SMILES: O=C(N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H27N5O2/c1-14(27)23-19-11-15-5-2-3-6-18(15)21(19)24-20(28)8-7-16-12-17-13-22-9-4-10-26(17)25-16/h2-3,5-6,12,19,21-22H,4,7-11,13H2,1H3,(H,23,27)(H,24,28)/t19-,21-/m1/s1
• InChIKey: UJTZQAZAVDJWQS-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[(1R,2R)-2-(acetylamino)-2,3-dihydro-1H-inden-1-yl]-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: 13.682999
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8492203
• LogD (pH = 7.4): -1.2277943
• Log P: 0.04661555
• 摩尔折射率: 117.8432 cm^3
• 极化性: 41.22868 Å^3
• 极化表面积: 88.05 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: 3
• Log P: 1.01
• LOG S: -2.84
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 5