N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 754224
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C21H27N7O/c29-21(20-16-28(25-24-20)14-13-26-10-5-2-6-11-26)23-19(15-27-12-9-22-17-27)18-7-3-1-4-8-18/h1,3-4,7-9,12,16-17,19H,2,5-6,10-11,13-15H2,(H,23,29)
• InChIKey: FMUDIQMVIYLGPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)-1-phenylethyl]-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.796595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4341705
• LogD (pH = 7.4): 0.76449805
• Log P: 2.0405746
• 摩尔折射率: 123.3059 cm^3
• 极化性: 42.39882 Å^3
• 极化表面积: 80.87 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: 7
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.64
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 8