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

• ChemBase编号: 825664
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)c1nccn1CC1CCC1)C(C)C
• InChI: InChI=1S/C22H33N5O/c1-4-27-20(13-19(24-27)16(2)3)22(28)26-11-6-9-18(15-26)21-23-10-12-25(21)14-17-7-5-8-17/h10,12-13,16-18H,4-9,11,14-15H2,1-3H3
• InChIKey: DGXMFGXHYCYZCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.56312
• LogD (pH = 7.4): 3.2010417
• Log P: 3.229826
• 摩尔折射率: 122.7296 cm^3
• 极化性: 42.308983 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.46
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6