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

• ChemBase编号: 757364
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)CCCC)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCCCc1nnn(c1)CC1CCCN(C1)C(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C19H30N6O/c1-4-6-9-16-13-25(23-20-16)12-15-8-7-10-24(11-15)19(26)18-14(3)17(5-2)21-22-18/h13,15H,4-12H2,1-3H3,(H,21,22)
• InChIKey: QVYTYBAPLQXGPN-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-4-methyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 3-[(4-butyl-1,2,3-triazol-1-yl)methyl]-1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)piperidine
• 别名: 3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]-1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 11.710881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9206998
• LogD (pH = 7.4): 2.9207962
• Log P: 2.9208183
• 摩尔折射率: 114.6753 cm^3
• 极化性: 38.494152 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 2.17
• LOG S: -3.67
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 11