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

• ChemBase编号: 529539
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C21H21N3O3/c1-26-16-7-4-6-15(11-16)20-18(12-23-24-20)21(25)22-13-19-17-8-3-2-5-14(17)9-10-27-19/h2-8,11-12,19H,9-10,13H2,1H3,(H,22,25)(H,23,24)
• InChIKey: NYYSVYJOYRBDKE-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-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.746728
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0042555
• LogD (pH = 7.4): 3.0023677
• Log P: 3.0043037
• 摩尔折射率: 103.5838 cm^3
• 极化性: 40.28237 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: 2.64
• LOG S: -4.1
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5