N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]oxane-2-carboxamide

• ChemBase编号: 663487
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: n1n(c(c(c1C)CCNC(=O)C1OCCCC1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)C1CCCCO1)C
• InChI: InChI=1S/C15H25N3O2/c1-4-18-12(3)13(11(2)17-18)8-9-16-15(19)14-7-5-6-10-20-14/h14H,4-10H2,1-3H3,(H,16,19)
• InChIKey: AQPIQHGNAUHMNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]oxane-2-carboxamide
• IUPAC传统名: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]oxane-2-carboxamide
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.249265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2079867
• LogD (pH = 7.4): 1.2102929
• Log P: 1.2103225
• 摩尔折射率: 90.4641 cm^3
• 极化性: 30.1756 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.9
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5