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

• ChemBase编号: 707637
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: C1(C(=O)NCc2n[nH]cc2)Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1cc[nH]n1
• InChI: InChI=1S/C14H15N3O2/c18-14(15-8-12-5-6-16-17-12)11-7-10-3-1-2-4-13(10)19-9-11/h1-6,11H,7-9H2,(H,15,18)(H,16,17)
• InChIKey: WDRCHZAGKZBMNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-pyrazol-3-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-(1H-pyrazol-3-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(1H-pyrazol-3-ylmethyl)chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.603105
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2054873
• LogD (pH = 7.4): 1.2055452
• Log P: 1.2055461
• 摩尔折射率: 71.0144 cm^3
• 极化性: 27.097622 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: 0.82
• LOG S: -1.78
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3