N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 622160
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: c12C(C(=O)NCCCn3nc(nc3C)C)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C14H21N7O/c1-9-19-10(2)21(20-9)7-3-5-16-14(22)13-12-11(4-6-15-13)17-8-18-12/h8,13,15H,3-7H2,1-2H3,(H,16,22)(H,17,18)
• InChIKey: VJUGDJAJRJFYLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.884727
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.471936
• LogD (pH = 7.4): -1.2661647
• Log P: -1.1648729
• 摩尔折射率: 93.8321 cm^3
• 极化性: 31.046228 Å^3
• 极化表面积: 100.52 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: 5
• 质子供体: 3
• Log P: -2.5
• LOG S: -0.59
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5