2-(cyclopentylmethyl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-imidazole

• ChemBase编号: 497496
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1nc([nH]c1)CC1CCCC1
• Canonical SMILES: C1CCC(C1)Cc1[nH]cc(n1)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C16H23N5/c1-2-4-12(3-1)7-16-17-9-14(19-16)11-21-6-5-15-13(10-21)8-18-20-15/h8-9,12H,1-7,10-11H2,(H,17,19)(H,18,20)
• InChIKey: FWSPUAIWFGTAFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-imidazole
• IUPAC传统名: 2-(cyclopentylmethyl)-4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-imidazole
• 别名: 5-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.246328
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.14907117
• LogD (pH = 7.4): 1.6512064
• Log P: 1.9566133
• 摩尔折射率: 83.6821 cm^3
• 极化性: 31.863293 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 1.04
• LOG S: -1.16
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4