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

• ChemBase编号: 397235
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(nn1C)C(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C16H25N5O2/c1-12(2)14-8-15(20(4)18-14)16(22)21(6-7-23-5)11-13-9-17-19(3)10-13/h8-10,12H,6-7,11H2,1-5H3
• InChIKey: NYXOQNLRGVTWEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N-(2-methoxyethyl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-N-(2-methoxyethyl)-1-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0991958
• LogD (pH = 7.4): 1.0993475
• Log P: 1.0993494
• 摩尔折射率: 112.0631 cm^3
• 极化性: 33.430347 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.22
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7