N-methyl-5-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 314774
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1n[nH]c(c1)CC(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C16H24N6O/c1-10(2)6-11-7-12(19-18-11)8-22-5-4-14-13(9-22)15(21-20-14)16(23)17-3/h7,10H,4-6,8-9H2,1-3H3,(H,17,23)(H,18,19)(H,20,21)
• InChIKey: AXLLEXBEOYDDSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-5-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.395948
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4771913
• LogD (pH = 7.4): 0.8351281
• Log P: 0.84665644
• 摩尔折射率: 91.4736 cm^3
• 极化性: 33.600166 Å^3
• 极化表面积: 89.7 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: 3
• Log P: -0.32
• LOG S: -2.54
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 5