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

• ChemBase编号: 533534
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC(Cn2nnc(c2)CCCC)CCC1
• Canonical SMILES: CCCCc1nnn(c1)CC1CCCN(C1)C(=O)c1cc(nn1C)CC
• InChI: InChI=1S/C19H30N6O/c1-4-6-9-17-14-25(22-20-17)13-15-8-7-10-24(12-15)19(26)18-11-16(5-2)21-23(18)3/h11,14-15H,4-10,12-13H2,1-3H3
• InChIKey: FRNPUYGQNDDVQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.530974
• LogD (pH = 7.4): 2.5310717
• Log P: 2.5310729
• 摩尔折射率: 124.8501 cm^3
• 极化性: 38.490433 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.39
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7