(2S)-N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-propanoylpyrrolidine-2-carboxamide

• ChemBase编号: 560100
• 分子式: C19H30N6O3
• 平均质量: 390.4799
• 单一同位素质量: 390.23793885
• SMILES: c12n(nc(c1)CNC(=O)[C@H]1N(C(=O)CC)CCC1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CCC(=O)N1CCC[C@H]1C(=O)NCc1cc2n(n1)CCCN(C2)C(=O)N(C)C
• InChI: InChI=1S/C19H30N6O3/c1-4-17(26)24-9-5-7-16(24)18(27)20-12-14-11-15-13-23(19(28)22(2)3)8-6-10-25(15)21-14/h11,16H,4-10,12-13H2,1-3H3,(H,20,27)/t16-/m0/s1
• InChIKey: XRBLROIJXIOOCH-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-propanoylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-propanoylpyrrolidine-2-carboxamide
• 别名: N,N-dimethyl-2-{[(1-propionyl-L-prolyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.549425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0456196
• LogD (pH = 7.4): -1.0455918
• Log P: -1.0455911
• 摩尔折射率: 116.0277 cm^3
• 极化性: 39.96849 Å^3
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.59
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 4