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

• ChemBase编号: 715203
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(CCCc1cnn(c1)C)C)C(C)C
• InChI: InChI=1S/C17H27N5O/c1-6-22-16(10-15(19-22)13(2)3)17(23)20(4)9-7-8-14-11-18-21(5)12-14/h10-13H,6-9H2,1-5H3
• InChIKey: DXEMBIOHRVVTPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-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): 2.2361891
• LogD (pH = 7.4): 2.2363605
• Log P: 2.2363627
• 摩尔折射率: 115.1242 cm^3
• 极化性: 34.555954 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.05
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7