N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 719921
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C20H18FN3O3/c21-15-4-1-3-14(10-15)19-16(12-23-24-19)20(25)22-11-13-5-6-17-18(9-13)27-8-2-7-26-17/h1,3-6,9-10,12H,2,7-8,11H2,(H,22,25)(H,23,24)
• InChIKey: GNMHFRCHGIJDOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.668247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.825037
• LogD (pH = 7.4): 2.8227708
• Log P: 2.8250892
• 摩尔折射率: 99.1365 cm^3
• 极化性: 38.16951 Å^3
• 极化表面积: 76.24 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: 3.15
• LOG S: -4.57
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4