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

• ChemBase编号: 778587
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H19N3O2S/c1-12-6-7-18(25-12)15-10-16(22-21-15)19(23)20-11-17-14-5-3-2-4-13(14)8-9-24-17/h2-7,10,17H,8-9,11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: OXIBDCLJVBGSEI-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-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.992136
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5048437
• LogD (pH = 7.4): 3.4942877
• Log P: 3.504985
• 摩尔折射率: 98.9443 cm^3
• 极化性: 38.190773 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.93
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4