N-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-4-(4-fluorophenyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 505857
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: c1(n(nc(c1)C)C(C1CC1)C)NC(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)Nc1cc(nn1C(C1CC1)C)C
• InChI: InChI=1S/C21H28FN5O/c1-15-14-20(27(24-15)16(2)17-4-5-17)23-21(28)26-11-3-10-25(12-13-26)19-8-6-18(22)7-9-19/h6-9,14,16-17H,3-5,10-13H2,1-2H3,(H,23,28)
• InChIKey: CVCOVQGYNUXRAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-4-(4-fluorophenyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-4-(4-fluorophenyl)-1,4-diazepane-1-carboxamide
• 别名: N-[1-(1-cyclopropylethyl)-3-methyl-1H-pyrazol-5-yl]-4-(4-fluorophenyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.201654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.087301
• LogD (pH = 7.4): 3.1110265
• Log P: 3.1113377
• 摩尔折射率: 120.1305 cm^3
• 极化性: 40.36369 Å^3
• 极化表面积: 53.4 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: 2
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.55
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4