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

• ChemBase编号: 313494
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1([nH]nc(c1)C)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C15H17N3O2/c1-10-6-13(18-17-10)15(19)16-8-11-7-12-4-2-3-5-14(12)20-9-11/h2-6,11H,7-9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: BBVMNSQSUAZKFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.876856
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1913884
• LogD (pH = 7.4): 1.1901643
• Log P: 1.1915772
• 摩尔折射率: 76.6615 cm^3
• 极化性: 28.653126 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 1.23
• LOG S: -2.23
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3