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

• ChemBase编号: 503502
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cn(nc2)CC)CC1)Cn1cncc1)C
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H24N8O/c1-3-26-11-15(10-20-26)18(27)25-7-4-14(5-8-25)17-22-21-16(23(17)2)12-24-9-6-19-13-24/h6,9-11,13-14H,3-5,7-8,12H2,1-2H3
• InChIKey: QYAJMPXWRNYPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(1-ethylpyrazole-4-carbonyl)-4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4-[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): -1.0292187
• LogD (pH = 7.4): -0.5644365
• Log P: -0.50372684
• 摩尔折射率: 114.6775 cm^3
• 极化性: 37.56961 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: -1.03
• LOG S: -2.32
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 5