N-benzyl-1-methyl-5-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 750125
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c12c(nn(c1CCN(C2)CC=C)C)C(=O)NCc1ccccc1
• Canonical SMILES: C=CCN1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C18H22N4O/c1-3-10-22-11-9-16-15(13-22)17(20-21(16)2)18(23)19-12-14-7-5-4-6-8-14/h3-8H,1,9-13H2,2H3,(H,19,23)
• InChIKey: PFOXHDCQJWCSET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-methyl-5-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-methyl-5-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-allyl-N-benzyl-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.091648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67324096
• LogD (pH = 7.4): 1.8927526
• Log P: 1.9895804
• 摩尔折射率: 104.18 cm^3
• 极化性: 34.69501 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.77
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5