1-(1-ethyl-1H-pyrazole-3-carbonyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 784765
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2nn(cc2)CC)CCC1)C
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H24N8O/c1-3-26-9-6-15(22-26)18(27)25-8-4-5-14(11-25)17-21-20-16(23(17)2)12-24-10-7-19-13-24/h6-7,9-10,13-14H,3-5,8,11-12H2,1-2H3
• InChIKey: LOVZTPAAYJEDJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-3-carbonyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(1-ethylpyrazole-3-carbonyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.48744136
• LogD (pH = 7.4): -0.022678476
• Log P: 0.03803094
• 摩尔折射率: 114.1515 cm^3
• 极化性: 37.573513 Å^3
• 极化表面积: 86.66 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: 0
• Log P: -1.61
• LOG S: -1.82
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 5