N-[1-(methoxymethyl)cyclopentyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 661558
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NC1(COC)CCCC1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC1(COC)CCCC1
• InChI: InChI=1S/C15H25N3O2/c1-4-9-18-12(2)13(10-16-18)14(19)17-15(11-20-3)7-5-6-8-15/h10H,4-9,11H2,1-3H3,(H,17,19)
• InChIKey: DBOOWOLZYIYUCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methoxymethyl)cyclopentyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(methoxymethyl)cyclopentyl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[1-(methoxymethyl)cyclopentyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.955397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7857646
• LogD (pH = 7.4): 1.7858083
• Log P: 1.7858089
• 摩尔折射率: 90.7051 cm^3
• 极化性: 30.049349 Å^3
• 极化表面积: 56.15 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: 1.89
• LOG S: -2.85
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6