N-[3-(cyclohexyloxy)propyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 850502
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCCCOC1CCCCC1
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)NCCCOC1CCCCC1
• InChI: InChI=1S/C17H29N3O2/c1-3-11-20-13-16(14(2)19-20)17(21)18-10-7-12-22-15-8-5-4-6-9-15/h13,15H,3-12H2,1-2H3,(H,18,21)
• InChIKey: NEWUKGSEWPBWAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexyloxy)propyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(cyclohexyloxy)propyl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[3-(cyclohexyloxy)propyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2982419
• LogD (pH = 7.4): 2.2983756
• Log P: 2.2983775
• 摩尔折射率: 99.7237 cm^3
• 极化性: 33.72324 Å^3
• 极化表面积: 56.15 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: 3.04
• LOG S: -4.04
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8