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

• ChemBase编号: 860629
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)NC(c1ccnn1C)CC)C(C)C
• InChI: InChI=1S/C16H25N5O/c1-6-12(14-8-9-17-20(14)5)18-16(22)15-10-13(11(3)4)19-21(15)7-2/h8-12H,6-7H2,1-5H3,(H,18,22)
• InChIKey: YBMXEJQAIXMVGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.495202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1383822
• LogD (pH = 7.4): 2.1385531
• Log P: 2.1385553
• 摩尔折射率: 109.6918 cm^3
• 极化性: 32.71615 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 1.39
• LOG S: -2.6
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6