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

• ChemBase编号: 595012
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)c1n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)Nc1c(C)cnn1C(CC)CC
• InChI: InChI=1S/C16H25N5O/c1-5-10-20-14(8-9-17-20)16(22)19-15-12(4)11-18-21(15)13(6-2)7-3/h8-9,11,13H,5-7,10H2,1-4H3,(H,19,22)
• InChIKey: QZJSMDIATURHPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9039955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.141257
• LogD (pH = 7.4): 3.1413214
• Log P: 3.1413224
• 摩尔折射率: 111.0583 cm^3
• 极化性: 32.905342 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 2.15
• LOG S: -3.25
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7