N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 436363
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C15H23N5O/c1-6-20-8-7-16-14(20)10-18(4)15(21)13-9-12(11(2)3)17-19(13)5/h7-9,11H,6,10H2,1-5H3
• InChIKey: ZNECLAQYSDMHHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-5-isopropyl-N,2-dimethylpyrazole-3-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-isopropyl-N,1-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.71929574
• LogD (pH = 7.4): 1.2369875
• Log P: 1.2536453
• 摩尔折射率: 94.0433 cm^3
• 极化性: 30.88568 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: -0.15
• LOG S: -2.49
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5