3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 487208
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC3CCC3)CCC2)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1CCCC(C1)c1nccn1CC1CCC1)C
• InChI: InChI=1S/C19H27N5O/c1-14-17(13-22(2)21-14)19(25)24-9-4-7-16(12-24)18-20-8-10-23(18)11-15-5-3-6-15/h8,10,13,15-16H,3-7,9,11-12H2,1-2H3
• InChIKey: ZLXATKPCHRJUBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0427133
• LogD (pH = 7.4): 1.6807096
• Log P: 1.7094948
• 摩尔折射率: 108.9021 cm^3
• 极化性: 36.790855 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.48
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4