2-benzyl-N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 487003
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(NC(=O)N2C(C(=O)NCC2)Cc2ccccc2)cc(nn1C)C1CC1
• Canonical SMILES: O=C(N1CCNC(=O)C1Cc1ccccc1)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C19H23N5O2/c1-23-17(12-15(22-23)14-7-8-14)21-19(26)24-10-9-20-18(25)16(24)11-13-5-3-2-4-6-13/h2-6,12,14,16H,7-11H2,1H3,(H,20,25)(H,21,26)
• InChIKey: HRBYIRVNVXABKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-benzyl-N-(5-cyclopropyl-2-methylpyrazol-3-yl)-3-oxopiperazine-1-carboxamide
• 别名: 2-benzyl-N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.085046
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7010474
• LogD (pH = 7.4): 1.7013578
• Log P: 1.7013626
• 摩尔折射率: 109.4859 cm^3
• 极化性: 37.089104 Å^3
• 极化表面积: 79.26 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: 0.65
• LOG S: -2.33
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4