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

• ChemBase编号: 446124
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(nn2c(c1)CN(Cc1n[nH]c(c1)C(C)(C)C)CCC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1n[nH]c(c1)C(C)(C)C)N1CCCC1
• InChI: InChI=1S/C20H30N6O/c1-20(2,3)18-11-15(21-22-18)13-24-7-6-10-26-16(14-24)12-17(23-26)19(27)25-8-4-5-9-25/h11-12H,4-10,13-14H2,1-3H3,(H,21,22)
• InChIKey: BRTHAZNTEOVHHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-3-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}-1H-pyrazole
• IUPAC传统名: 3-tert-butyl-5-{[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}-2H-pyrazole
• 别名: 5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-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: 13.914922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5365833
• LogD (pH = 7.4): 1.8108605
• Log P: 1.8157651
• 摩尔折射率: 118.64 cm^3
• 极化性: 40.230534 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: 1.36
• LOG S: -3.06
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4