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

• ChemBase编号: 777800
• 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)c2cn(nc2)CC)CCC1)C
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C18H24N8O/c1-3-26-11-15(9-20-26)18(27)25-7-4-5-14(10-25)17-22-21-16(23(17)2)12-24-8-6-19-13-24/h6,8-9,11,13-14H,3-5,7,10,12H2,1-2H3
• InChIKey: GLZMSSXRPVQFCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-4-carbonyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(1-ethylpyrazole-4-carbonyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(1-ethyl-1H-pyrazol-4-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): -0.8733033
• LogD (pH = 7.4): -0.40852895
• Log P: -0.3478194
• 摩尔折射率: 114.5235 cm^3
• 极化性: 37.56953 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: -0.99
• LOG S: -2.35
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 5