N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 699714
• 分子式: C16H25N7OS
• 平均质量: 363.481
• 单一同位素质量: 363.18412946
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCCSc1nccn1C
• InChI: InChI=1S/C16H25N7OS/c1-22-10-7-19-16(22)25-11-8-18-15(24)14-12-23(21-20-14)9-5-13-4-2-3-6-17-13/h7,10,12-13,17H,2-6,8-9,11H2,1H3,(H,18,24)
• InChIKey: KRTDHWIBBBXAKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.742815
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3648484
• LogD (pH = 7.4): -1.773395
• Log P: 0.8796404
• 摩尔折射率: 110.6994 cm^3
• 极化性: 37.66714 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.18
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 8