N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-ethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 484173
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(n(ncc1)CC)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CCn1nccc1C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H19N3O2/c1-2-19-14(7-8-18-19)16(20)17-10-12-9-13-5-3-4-6-15(13)21-11-12/h3-8,12H,2,9-11H2,1H3,(H,17,20)
• InChIKey: KRIGRPNBDBIBMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-ethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-ethylpyrazole-3-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-ethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.424718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5406765
• LogD (pH = 7.4): 1.5406908
• Log P: 1.540691
• 摩尔折射率: 92.0346 cm^3
• 极化性: 30.49051 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.55
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4