N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}benzamide

• ChemBase编号: 733617
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(c(c(nn1C)C)CC)NC(=O)c1ccc(CN2CC3N(CC2)CCC3)cc1
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)c1ccc(cc1)CN1CCN2C(C1)CCC2)C
• InChI: InChI=1S/C22H31N5O/c1-4-20-16(2)24-25(3)21(20)23-22(28)18-9-7-17(8-10-18)14-26-12-13-27-11-5-6-19(27)15-26/h7-10,19H,4-6,11-15H2,1-3H3,(H,23,28)
• InChIKey: GNZABDXONNKWTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}benzamide
• IUPAC传统名: N-(4-ethyl-2,5-dimethylpyrazol-3-yl)-4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}benzamide
• 别名: N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.20021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.489911
• LogD (pH = 7.4): 0.6965075
• Log P: 2.9257228
• 摩尔折射率: 125.7859 cm^3
• 极化性: 43.199306 Å^3
• 极化表面积: 53.4 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: 1.86
• LOG S: -3.57
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5