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

• ChemBase编号: 863434
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C17H25N5O/c1-3-10-21-13(2)15(12-20-21)17(23)18-8-4-11-22-16(7-9-19-22)14-5-6-14/h7,9,12,14H,3-6,8,10-11H2,1-2H3,(H,18,23)
• InChIKey: XPORCAQNGBOHON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7703085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.466853
• LogD (pH = 7.4): 1.4671808
• Log P: 1.4671853
• 摩尔折射率: 113.5597 cm^3
• 极化性: 33.835377 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.45
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 8