1-ethyl-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 428519
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1cnn(c1)C)C)CC(C)C
• InChI: InChI=1S/C16H25N5O/c1-6-21-15(8-14(18-21)7-12(2)3)16(22)19(4)10-13-9-17-20(5)11-13/h8-9,11-12H,6-7,10H2,1-5H3
• InChIKey: JUKJJYWSNATSFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-methyl-5-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): 1.6915749
• LogD (pH = 7.4): 1.6917323
• Log P: 1.6917343
• 摩尔折射率: 110.3433 cm^3
• 极化性: 32.715973 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.31
• LOG S: -2.99
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6