N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 641813
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c12C(C(=O)NCCCn3c(C4CC4)ccn3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C16H22N6O/c23-16(15-14-12(4-7-17-15)19-10-20-14)18-6-1-9-22-13(5-8-21-22)11-2-3-11/h5,8,10-11,15,17H,1-4,6-7,9H2,(H,18,23)(H,19,20)
• InChIKey: AAGPYKCEVBBIJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.885919
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6900332
• LogD (pH = 7.4): -0.55028766
• Log P: -0.45029253
• 摩尔折射率: 97.936 cm^3
• 极化性: 33.09379 Å^3

Provided by Chembridge

• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: -0.93
• LOG S: -2.01