N-(1-cyclopentyl-1H-pyrazol-5-yl)-4-(2-phenoxyethyl)piperazine-1-carboxamide

• ChemBase编号: 456983
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(NC(=O)N2CCN(CC2)CCOc2ccccc2)n(ncc1)C1CCCC1
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)Nc1ccnn1C1CCCC1
• InChI: InChI=1S/C21H29N5O2/c27-21(23-20-10-11-22-26(20)18-6-4-5-7-18)25-14-12-24(13-15-25)16-17-28-19-8-2-1-3-9-19/h1-3,8-11,18H,4-7,12-17H2,(H,23,27)
• InChIKey: GSLZODHDQOHBLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-4-(2-phenoxyethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-cyclopentylpyrazol-3-yl)-4-(2-phenoxyethyl)piperazine-1-carboxamide
• 别名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-4-(2-phenoxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2071085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4619251
• LogD (pH = 7.4): 2.6085527
• Log P: 2.687785
• 摩尔折射率: 120.5633 cm^3
• 极化性: 41.832256 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.33
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6