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

• ChemBase编号: 667228
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc2c(n1CC=C)cccc2)C(CC)C
• Canonical SMILES: C=CCn1c(CN2CCc3c(C2)c(n[nH]3)C(CC)C)nc2c1cccc2
• InChI: InChI=1S/C21H27N5/c1-4-11-26-19-9-7-6-8-18(19)22-20(26)14-25-12-10-17-16(13-25)21(24-23-17)15(3)5-2/h4,6-9,15H,1,5,10-14H2,2-3H3,(H,23,24)
• InChIKey: DDSLYTZBLGPKEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(butan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-(prop-2-en-1-yl)-2-{[3-(sec-butyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,3-benzodiazole
• 别名: 5-[(1-allyl-1H-benzimidazol-2-yl)methyl]-3-sec-butyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.715181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6052194
• LogD (pH = 7.4): 3.7343485
• Log P: 3.8082993
• 摩尔折射率: 106.889 cm^3
• 极化性: 41.74267 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: 3.84
• LOG S: -4.02
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6