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

• ChemBase编号: 475468
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(cn(nc1)C)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: Cn1ncc(c1)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C15H17N3O2/c1-18-9-13(8-17-18)15(19)16-7-11-6-12-4-2-3-5-14(12)20-10-11/h2-5,8-9,11H,6-7,10H2,1H3,(H,16,19)
• InChIKey: TXWMGCFZWXPAMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.428075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.263868
• LogD (pH = 7.4): 1.2638814
• Log P: 1.2638819
• 摩尔折射率: 87.4085 cm^3
• 极化性: 28.65105 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: 1.57
• LOG S: -2.52
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3