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

• ChemBase编号: 657040
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(C(=O)N2C(CCn3cncc3)CCCC2)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCCC1CCn1cncc1)C)C
• InChI: InChI=1S/C19H29N5O/c1-15(2)12-16-13-18(22(3)21-16)19(25)24-9-5-4-6-17(24)7-10-23-11-8-20-14-23/h8,11,13-15,17H,4-7,9-10,12H2,1-3H3
• InChIKey: SGDBFDFBBWJUSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 2-[2-(imidazol-1-yl)ethyl]-1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidine
• 别名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-[(3-isobutyl-1-methyl-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): 1.5267016
• LogD (pH = 7.4): 1.9909571
• Log P: 2.059613
• 摩尔折射率: 110.6968 cm^3
• 极化性: 37.596775 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: 2.36
• LOG S: -3.72
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6