1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 840126
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(c2n(ccn2)CCCC)CCC1
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H29N5O/c1-4-5-9-22-11-8-20-19(22)17-7-6-10-23(13-17)18(25)14-24-16(3)12-15(2)21-24/h8,11-12,17H,4-7,9-10,13-14H2,1-3H3
• InChIKey: RVTKZXKXEHRRDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
• 别名: 3-(1-butyl-1H-imidazol-2-yl)-1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1579584
• LogD (pH = 7.4): 1.7992601
• Log P: 1.8282096
• 摩尔折射率: 110.2108 cm^3
• 极化性: 37.72504 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: 2.52
• LOG S: -3.86
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6