N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 690491
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CN(C(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C15H24N6O2/c1-11(2)12-8-13(20(4)18-12)15(22)19(3)9-14-17-16-10-21(14)6-7-23-5/h8,10-11H,6-7,9H2,1-5H3
• InChIKey: IGOJHJHZCNYEDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N,2-dimethylpyrazole-3-carboxamide
• 别名: 3-isopropyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N,1-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.11077709
• LogD (pH = 7.4): -0.110592194
• Log P: -0.11058984
• 摩尔折射率: 100.5544 cm^3
• 极化性: 32.590366 Å^3
• 极化表面积: 78.07 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: 5
• 质子供体: 0
• Log P: -1.15
• LOG S: -1.86
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7