1-(3-propyl-1H-pyrazole-4-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 432336
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O/c1-2-5-20-19(15-22-23-20)21(26)25-12-10-24(11-13-25)18-9-8-16-6-3-4-7-17(16)14-18/h3-4,6-7,15,18H,2,5,8-14H2,1H3,(H,22,23)
• InChIKey: YTFVCBBAPOUGJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-propyl-1H-pyrazole-4-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-(3-propyl-1H-pyrazole-4-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• Acid pKa: 11.459822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2118996
• LogD (pH = 7.4): 2.8706012
• Log P: 3.256375
• 摩尔折射率: 105.4351 cm^3
• 极化性: 39.65968 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4