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

• ChemBase编号: 434262
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(Cn2ncnc2)c(cc1)OC)C(CC)C
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)Cc1ccc(c(c1)Cn1cncn1)OC)C
• InChI: InChI=1S/C21H28N6O/c1-4-15(2)21-18-12-26(8-7-19(18)24-25-21)10-16-5-6-20(28-3)17(9-16)11-27-14-22-13-23-27/h5-6,9,13-15H,4,7-8,10-12H2,1-3H3,(H,24,25)
• InChIKey: OKKYMLNBWWNLHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{[3-(butan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-methoxyphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(2-methoxy-5-{[3-(sec-butyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)methyl]-1,2,4-triazole
• 别名: 3-sec-butyl-5-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.715209
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7590989
• LogD (pH = 7.4): 2.417845
• Log P: 2.8020911
• 摩尔折射率: 123.7454 cm^3
• 极化性: 41.889774 Å^3
• 极化表面积: 71.86 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: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.45
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 7