N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 409854
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(cn(nc1)C(C)C)C(=O)N(CCn1c(ncc1)C)C
• Canonical SMILES: CN(C(=O)c1cnn(c1)C(C)C)CCn1ccnc1C
• InChI: InChI=1S/C14H21N5O/c1-11(2)19-10-13(9-16-19)14(20)17(4)7-8-18-6-5-15-12(18)3/h5-6,9-11H,7-8H2,1-4H3
• InChIKey: VGMKTXZKTNJWFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.50922877
• LogD (pH = 7.4): 0.26112595
• Log P: 0.50247294
• 摩尔折射率: 89.3818 cm^3
• 极化性: 29.131226 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: -0.36
• LOG S: -2.21
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5