N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 712326
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(C(=O)N(Cc2c(n(nc2C)CC)C)CCOC)c(n(nc1)CCC)C
• Canonical SMILES: COCCN(C(=O)c1cnn(c1C)CCC)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C19H31N5O2/c1-7-9-24-15(4)17(12-20-24)19(25)22(10-11-26-6)13-18-14(3)21-23(8-2)16(18)5/h12H,7-11,13H2,1-6H3
• InChIKey: RSODPLYZHVYVTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5691048
• LogD (pH = 7.4): 1.5710621
• Log P: 1.5710871
• 摩尔折射率: 127.3048 cm^3
• 极化性: 38.783 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.54
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 9