1-benzyl-5-{[3-(cyclopentylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-imidazole

• ChemBase编号: 628255
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n(cnc1)Cc1ccccc1)CC1CCCC1
• Canonical SMILES: C1CCC(C1)Cc1n[nH]c2c1CN(CC2)Cc1cncn1Cc1ccccc1
• InChI: InChI=1S/C23H29N5/c1-2-8-19(9-3-1)14-28-17-24-13-20(28)15-27-11-10-22-21(16-27)23(26-25-22)12-18-6-4-5-7-18/h1-3,8-9,13,17-18H,4-7,10-12,14-16H2,(H,25,26)
• InChIKey: OZXXIBCDJTVZST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-{[3-(cyclopentylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-imidazole
• IUPAC传统名: 1-benzyl-5-{[3-(cyclopentylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}imidazole
• 别名: 5-[(1-benzyl-1H-imidazol-5-yl)methyl]-3-(cyclopentylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.757935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4358108
• LogD (pH = 7.4): 3.1918643
• Log P: 3.4130733
• 摩尔折射率: 114.3076 cm^3
• 极化性: 43.229874 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.24
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6