N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 494291
• 分子式: C14H21N7OS
• 平均质量: 335.42784
• 单一同位素质量: 335.15282933
• SMILES: n1(c(nnc1C)SCCNC(=O)C1c2nc[nH]c2CCN1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)C2NCCc3c2nc[nH]3)nnc1C
• InChI: InChI=1S/C14H21N7OS/c1-3-21-9(2)19-20-14(21)23-7-6-16-13(22)12-11-10(4-5-15-12)17-8-18-11/h8,12,15H,3-7H2,1-2H3,(H,16,22)(H,17,18)
• InChIKey: VQFTVEPCELEVQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.884047
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1239252
• LogD (pH = 7.4): -0.9840287
• Log P: -0.88403416
• 摩尔折射率: 91.5165 cm^3
• 极化性: 34.13045 Å^3
• 极化表面积: 100.52 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: 5
• 质子供体: 3
• Log P: -1.16
• LOG S: -1.97
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6