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

• ChemBase编号: 409110
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(cn(nc1)C(C)C)C(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C14H21N5O/c1-5-12(13-6-7-15-18(13)4)17-14(20)11-8-16-19(9-11)10(2)3/h6-10,12H,5H2,1-4H3,(H,17,20)
• InChIKey: UQKGWRFFRXEKSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.496734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2601224
• LogD (pH = 7.4): 1.2602352
• Log P: 1.260237
• 摩尔折射率: 100.4402 cm^3
• 极化性: 29.119637 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.08
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5