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

• ChemBase编号: 330766
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2cn(nc2)C(C)C)CCC1)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H26N8O/c1-14(2)27-11-16(9-21-27)19(28)26-7-4-5-15(10-26)18-23-22-17(24(18)3)12-25-8-6-20-13-25/h6,8-9,11,13-15H,4-5,7,10,12H2,1-3H3
• InChIKey: JFICOEPNGUAPDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.45672745
• LogD (pH = 7.4): 0.008046087
• Log P: 0.06875564
• 摩尔折射率: 118.9423 cm^3
• 极化性: 39.40241 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: -0.64
• LOG S: -2.75
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 5