N-(1-cyclopentyl-1H-pyrazol-5-yl)-4-(3-methylphenyl)piperazine-1-carboxamide

• ChemBase编号: 588114
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(NC(=O)N2CCN(c3cc(ccc3)C)CC2)n(ncc1)C1CCCC1
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)C(=O)Nc1ccnn1C1CCCC1
• InChI: InChI=1S/C20H27N5O/c1-16-5-4-8-18(15-16)23-11-13-24(14-12-23)20(26)22-19-9-10-21-25(19)17-6-2-3-7-17/h4-5,8-10,15,17H,2-3,6-7,11-14H2,1H3,(H,22,26)
• InChIKey: WHBWJNYEYUVJRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4429615
• LogD (pH = 7.4): 3.448209
• Log P: 3.448277
• 摩尔折射率: 115.5508 cm^3
• 极化性: 38.84746 Å^3
• 极化表面积: 53.4 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: 2
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.08
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3