N-(1-benzyl-3-methyl-1H-pyrazol-5-yl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide

• ChemBase编号: 834043
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(n(nc(c1)C)Cc1ccccc1)NC(=O)N1CCN(CC2OCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CC1CCCO1)Nc1cc(nn1Cc1ccccc1)C
• InChI: InChI=1S/C21H29N5O2/c1-17-14-20(26(23-17)15-18-6-3-2-4-7-18)22-21(27)25-11-9-24(10-12-25)16-19-8-5-13-28-19/h2-4,6-7,14,19H,5,8-13,15-16H2,1H3,(H,22,27)
• InChIKey: LKVWMTQLKFJAHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzyl-3-methyl-1H-pyrazol-5-yl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-benzyl-5-methylpyrazol-3-yl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
• 别名: N-(1-benzyl-3-methyl-1H-pyrazol-5-yl)-4-(tetrahydrofuran-2-ylmethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.188542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43497947
• LogD (pH = 7.4): 1.8122972
• Log P: 1.9634657
• 摩尔折射率: 121.0567 cm^3
• 极化性: 41.765987 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.28
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5