1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 380418
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O/c1-3-25-16(2)14-20(22-25)21(26)24-12-10-23(11-13-24)19-9-8-17-6-4-5-7-18(17)15-19/h4-7,14,19H,3,8-13,15H2,1-2H3
• InChIKey: DDUKIAJIVPOVHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-(1-ethyl-5-methylpyrazole-3-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0602019
• LogD (pH = 7.4): 2.6951053
• Log P: 3.0457962
• 摩尔折射率: 116.358 cm^3
• 极化性: 39.584038 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.19
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3