2-butyl-4-({2-[(2-methylpyrrolidin-1-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-1H-imidazole

• ChemBase编号: 824974
• 分子式: C21H34N6
• 平均质量: 370.53486
• 单一同位素质量: 370.28449512
• SMILES: c12n(nc(c1)CN1C(CCC1)C)CCCN(C2)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCn2c(C1)cc(n2)CN1CCCC1C
• InChI: InChI=1S/C21H34N6/c1-3-4-8-21-22-13-19(23-21)14-25-9-6-11-27-20(16-25)12-18(24-27)15-26-10-5-7-17(26)2/h12-13,17H,3-11,14-16H2,1-2H3,(H,22,23)
• InChIKey: SJQDFYKUIHKGLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-4-({2-[(2-methylpyrrolidin-1-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-1H-imidazole
• IUPAC传统名: 2-butyl-4-({2-[(2-methylpyrrolidin-1-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-1H-imidazole
• 别名: 5-[(2-butyl-1H-imidazol-4-yl)methyl]-2-[(2-methyl-1-pyrrolidinyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 13.286481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4394423
• LogD (pH = 7.4): 1.6971489
• Log P: 2.3963926
• 摩尔折射率: 121.5731 cm^3
• 极化性: 42.60049 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.76
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 7