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

• ChemBase编号: 863447
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc([nH]c1)CCCC)c1cc(OC)ccc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCc2c(C1)c(n[nH]2)c1cccc(c1)OC
• InChI: InChI=1S/C21H27N5O/c1-3-4-8-20-22-12-16(23-20)13-26-10-9-19-18(14-26)21(25-24-19)15-6-5-7-17(11-15)27-2/h5-7,11-12H,3-4,8-10,13-14H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: NEADZZQCHRNYLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.250411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2755446
• LogD (pH = 7.4): 2.9935393
• Log P: 3.225632
• 摩尔折射率: 108.1278 cm^3
• 极化性: 42.39619 Å^3
• 极化表面积: 69.83 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: 2
• Log P: 3.71
• LOG S: -4.03
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 7