N,N-diethyl-2-(4-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)acetamide

• ChemBase编号: 500298
• 分子式: C19H29N7O2
• 平均质量: 387.47926
• 单一同位素质量: 387.2382732
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)nnn(c1)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCCCC1CCn1cccn1)CC
• InChI: InChI=1S/C19H29N7O2/c1-3-23(4-2)18(27)15-25-14-17(21-22-25)19(28)26-12-6-5-8-16(26)9-13-24-11-7-10-20-24/h7,10-11,14,16H,3-6,8-9,12-13,15H2,1-2H3
• InChIKey: XYEYQZRAOUKJPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-(4-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)acetamide
• IUPAC传统名: N,N-diethyl-2-(4-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2,3-triazol-1-yl)acetamide
• 别名: N,N-diethyl-2-[4-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1H-1,2,3-triazol-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7356192
• LogD (pH = 7.4): 0.73575366
• Log P: 0.7357554
• 摩尔折射率: 128.6856 cm^3
• 极化性: 39.978127 Å^3
• 极化表面积: 89.15 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: 0
• Log P: 0.85
• LOG S: -2.84
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 6