5-tert-butyl-3-[5-(cyclopentylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1H-pyrazole

• ChemBase编号: 859622
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: c1(C2c3c([nH]cn3)CCN2CC2CCCC2)n[nH]c(c1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)C1N(CCc2c1nc[nH]2)CC1CCCC1)(C)C
• InChI: InChI=1S/C19H29N5/c1-19(2,3)16-10-15(22-23-16)18-17-14(20-12-21-17)8-9-24(18)11-13-6-4-5-7-13/h10,12-13,18H,4-9,11H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: YSJOCNGCWPNKKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-3-[5-(cyclopentylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1H-pyrazole
• IUPAC传统名: 3-tert-butyl-5-[5-(cyclopentylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-2H-pyrazole
• 别名: 4-(5-tert-butyl-1H-pyrazol-3-yl)-5-(cyclopentylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.863806
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3186865
• LogD (pH = 7.4): 3.298678
• Log P: 3.3700683
• 摩尔折射率: 97.6915 cm^3
• 极化性: 37.3894 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: 2.83
• LOG S: -3.0
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4