1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine

• ChemBase编号: 521042
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(C(=O)N2CCN(CC2)CCn2cccc2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C20H29N5O/c26-20(18-16-21-22-19(18)17-6-2-1-3-7-17)25-14-12-24(13-15-25)11-10-23-8-4-5-9-23/h4-5,8-9,16-17H,1-3,6-7,10-15H2,(H,21,22)
• InChIKey: IMOZWUZPSJJJNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-[2-(pyrrol-1-yl)ethyl]piperazine
• 别名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine

理论计算性质

JChem

• Acid pKa: 11.188383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1994371
• LogD (pH = 7.4): 2.607124
• Log P: 2.7726953
• 摩尔折射率: 104.2055 cm^3
• 极化性: 39.28403 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.96
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 5