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

• ChemBase编号: 698505
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCC(n1nc(cc1C)C)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C16H25N5O/c1-6-7-20-14(5)15(10-18-20)16(22)17-9-13(4)21-12(3)8-11(2)19-21/h8,10,13H,6-7,9H2,1-5H3,(H,17,22)
• InChIKey: HWLSRFWAMAUADZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.744656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.528568
• LogD (pH = 7.4): 1.5313654
• Log P: 1.5314014
• 摩尔折射率: 110.5112 cm^3
• 极化性: 32.642517 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: 1.74
• LOG S: -2.9
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6