(2R,5R)-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazine-1-carboxamide

• ChemBase编号: 829633
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)N1C[C@H](N(C[C@H]1C)CC=C)C
• Canonical SMILES: C=CCN1C[C@@H](C)N(C[C@H]1C)C(=O)Nc1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H29N5O/c1-7-9-20-10-13(4)21(11-12(20)3)17(23)18-16-14(5)19-22(8-2)15(16)6/h7,12-13H,1,8-11H2,2-6H3,(H,18,23)/t12-,13-/m1/s1
• InChIKey: LPHKBUUVTJZHJC-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5R)-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazine-1-carboxamide
• IUPAC传统名: (2R,5R)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazine-1-carboxamide
• 别名: (2R*,5R*)-4-allyl-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2,5-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.286682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14597669
• LogD (pH = 7.4): 1.6380398
• Log P: 1.8518817
• 摩尔折射率: 106.8347 cm^3
• 极化性: 35.568596 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 2.41
• LOG S: -3.59
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4