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

• ChemBase编号: 418180
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H18ClN3O2/c1-10-14(17)15(19-20(10)2)16(21)18-8-11-7-12-5-3-4-6-13(12)22-9-11/h3-6,11H,7-9H2,1-2H3,(H,18,21)
• InChIKey: CBVFABQROVCVCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.920992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4533374
• LogD (pH = 7.4): 2.4533372
• Log P: 2.4533384
• 摩尔折射率: 96.991 cm^3
• 极化性: 32.35571 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.19
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3