1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 591156
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(C(=O)N2CCC(CC2)CCn2nccc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC(CC1)CCn1cccn1)C
• InChI: InChI=1S/C18H27N5O/c1-3-9-23-14-17(15(2)20-23)18(24)21-11-5-16(6-12-21)7-13-22-10-4-8-19-22/h4,8,10,14,16H,3,5-7,9,11-13H2,1-2H3
• InChIKey: SVHFWNKGVXCPNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(3-methyl-1-propylpyrazole-4-carbonyl)-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7744869
• LogD (pH = 7.4): 1.7747537
• Log P: 1.774757
• 摩尔折射率: 117.6177 cm^3
• 极化性: 35.671894 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: 1.23
• LOG S: -2.65
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6