N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 519892
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C20H21N3O3S/c1-12-3-6-19(27-12)16-9-17(23-22-16)20(24)21-10-13-7-14-4-5-15(25-2)8-18(14)26-11-13/h3-6,8-9,13H,7,10-11H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: LLIZAWMEVVRLLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.994479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3584797
• LogD (pH = 7.4): 3.34798
• Log P: 3.3586204
• 摩尔折射率: 105.2436 cm^3
• 极化性: 40.780598 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.35
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5