3,5-dimethyl-4-{2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propyl}-1H-pyrazole

• ChemBase编号: 415879
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(nn2c(c1)CN(C(Cc1c([nH]nc1C)C)C)CCC2)C(=O)N1CCCC1
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H30N6O/c1-14(11-18-15(2)21-22-16(18)3)25-9-6-10-26-17(13-25)12-19(23-26)20(27)24-7-4-5-8-24/h12,14H,4-11,13H2,1-3H3,(H,21,22)
• InChIKey: RCSWBTRYDNCVLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-{2-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propyl}-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-4-{2-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]propyl}-1H-pyrazole
• 别名: 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-methylethyl]-2-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 16.248827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0254142
• LogD (pH = 7.4): 0.71821755
• Log P: 1.3054036
• 摩尔折射率: 119.5338 cm^3
• 极化性: 40.078022 Å^3
• 极化表面积: 70.05 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: 0.39
• LOG S: -2.24
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4