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

• ChemBase编号: 326257
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC3CCC3)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H29N5O/c1-3-17-14(2)18(23-22-17)20(26)25-10-5-8-16(13-25)19-21-9-11-24(19)12-15-6-4-7-15/h9,11,15-16H,3-8,10,12-13H2,1-2H3,(H,22,23)
• InChIKey: UYMLNABBTABWOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.709451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0530264
• LogD (pH = 7.4): 2.6909716
• Log P: 2.719777
• 摩尔折射率: 103.2317 cm^3
• 极化性: 38.634224 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.02
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5