1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 349409
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(n(ccn1)CCCC)C1CCN(C(=O)C(Cn2nccc2)C)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C19H29N5O/c1-3-4-10-22-14-9-20-18(22)17-6-12-23(13-7-17)19(25)16(2)15-24-11-5-8-21-24/h5,8-9,11,14,16-17H,3-4,6-7,10,12-13,15H2,1-2H3
• InChIKey: VUFCMHPOKCFRDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-methyl-3-(pyrazol-1-yl)propan-1-one
• 别名: 4-(1-butyl-1H-imidazol-2-yl)-1-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4398023
• LogD (pH = 7.4): 2.0907087
• Log P: 2.1213696
• 摩尔折射率: 109.8975 cm^3
• 极化性: 37.88358 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.47
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7