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

• ChemBase编号: 789977
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(nn(c1C)CC)C)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CCn1nc(c(c1C)C(=O)NCC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C18H23N3O2/c1-4-21-13(3)17(12(2)20-21)18(22)19-10-14-9-15-7-5-6-8-16(15)23-11-14/h5-8,14H,4,9-11H2,1-3H3,(H,19,22)
• InChIKey: IEIQXPOKRIPLKE-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-3,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.84283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9511602
• LogD (pH = 7.4): 1.9516155
• Log P: 1.9516214
• 摩尔折射率: 101.8983 cm^3
• 极化性: 34.010395 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: 3.03
• LOG S: -4.07
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4