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

• ChemBase编号: 749770
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H19N3O3/c1-12-6-7-18(25-12)15-9-16(22-21-15)19(23)20-10-13-8-14-4-2-3-5-17(14)24-11-13/h2-7,9,13H,8,10-11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: LWJFEPRLKRWHDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.696204
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3528197
• LogD (pH = 7.4): 2.3322067
• Log P: 2.3530908
• 摩尔折射率: 94.3748 cm^3
• 极化性: 36.47366 Å^3
• 极化表面积: 80.15 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: 2
• Log P: 2.45
• LOG S: -3.75
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 4