4-chloro-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,5-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 540709
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C17H20ClN3O3/c1-10-14(18)15(20-21(10)2)17(22)19-8-11-7-12-5-4-6-13(23-3)16(12)24-9-11/h4-6,11H,7-9H2,1-3H3,(H,19,22)
• InChIKey: GWUWHPSUOWPROX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1,5-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.920992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2956662
• LogD (pH = 7.4): 2.2956657
• Log P: 2.295667
• 摩尔折射率: 103.4542 cm^3
• 极化性: 34.900116 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.25
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4