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

• ChemBase编号: 608949
• 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)NCC1c2c(CCO1)cccc2
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H19N3O3/c1-12-6-7-17(25-12)15-10-16(22-21-15)19(23)20-11-18-14-5-3-2-4-13(14)8-9-24-18/h2-7,10,18H,8-9,11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: YCLGRBUUUJZXCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.693859
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3415117
• LogD (pH = 7.4): 2.32079
• Log P: 2.3417842
• 摩尔折射率: 94.5387 cm^3
• 极化性: 36.4069 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: 2.0
• LOG S: -3.37
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 4