2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)propanamide

• ChemBase编号: 578951
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n1(C(C(=O)N(Cc2cn(nc2)C)C(C)C)C)nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)C(C(=O)N(C(C)C)Cc1cnn(c1)C)C)C
• InChI: InChI=1S/C16H25N5O/c1-11(2)20(10-15-8-17-19(6)9-15)16(22)14(5)21-13(4)7-12(3)18-21/h7-9,11,14H,10H2,1-6H3
• InChIKey: RJSIQLCCZIYFEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)propanamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-isopropyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3424753
• LogD (pH = 7.4): 1.3448799
• Log P: 1.3449106
• 摩尔折射率: 109.5801 cm^3
• 极化性: 32.923958 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.53
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5