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

• ChemBase编号: 366882
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C21H21N3O3/c1-26-16-7-4-6-15(11-16)18-12-19(24-23-18)21(25)22-13-20-17-8-3-2-5-14(17)9-10-27-20/h2-8,11-12,20H,9-10,13H2,1H3,(H,22,25)(H,23,24)
• InChIKey: XWTHTJAFTQALAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3587475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.924229
• LogD (pH = 7.4): 2.9196718
• Log P: 2.924305
• 摩尔折射率: 103.4613 cm^3
• 极化性: 40.282593 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: 1.99
• LOG S: -3.55
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5