N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-4-(3-hydroxyphenyl)piperazine-1-carboxamide

• ChemBase编号: 395529
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(NC(=O)N2CCN(c3cc(O)ccc3)CC2)n(ncc1)CC1CC=CCC1
• Canonical SMILES: Oc1cccc(c1)N1CCN(CC1)C(=O)Nc1ccnn1CC1CCC=CC1
• InChI: InChI=1S/C21H27N5O2/c27-19-8-4-7-18(15-19)24-11-13-25(14-12-24)21(28)23-20-9-10-22-26(20)16-17-5-2-1-3-6-17/h1-2,4,7-10,15,17,27H,3,5-6,11-14,16H2,(H,23,28)
• InChIKey: PRIOQHONICOVPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-4-(3-hydroxyphenyl)piperazine-1-carboxamide
• IUPAC传统名: N-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-4-(3-hydroxyphenyl)piperazine-1-carboxamide
• 别名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-4-(3-hydroxyphenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.768872
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0284967
• LogD (pH = 7.4): 3.027101
• Log P: 3.02895
• 摩尔折射率: 122.9389 cm^3
• 极化性: 41.134388 Å^3
• 极化表面积: 73.63 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: 2
• Log P: 2.17
• LOG S: -3.83
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 4