N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 399694
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)N1C(C(=O)NCC1)Cc1nc[nH]c1
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)N1CCNC(=O)C1Cc1nc[nH]c1)C
• InChI: InChI=1S/C17H25N7O2/c1-4-6-24-12(3)15(11(2)22-24)21-17(26)23-7-5-19-16(25)14(23)8-13-9-18-10-20-13/h9-10,14H,4-8H2,1-3H3,(H,18,20)(H,19,25)(H,21,26)
• InChIKey: YPWACLHPSIEMMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide
• 别名: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.2469
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.96039313
• LogD (pH = 7.4): -0.22779852
• Log P: -0.17747949
• 摩尔折射率: 109.6327 cm^3
• 极化性: 36.443054 Å^3
• 极化表面积: 107.94 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: 3
• Log P: -1.03
• LOG S: -2.25
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 5