1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-5-one

• ChemBase编号: 835291
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CCC(=O)N(CC1)CCOc1ccc(F)cc1
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CCN(C(=O)CC1)CCOc1ccc(cc1)F)C
• InChI: InChI=1S/C20H25FN4O3/c1-3-16-14-18(23(2)22-16)20(27)25-9-8-19(26)24(10-11-25)12-13-28-17-6-4-15(21)5-7-17/h4-7,14H,3,8-13H2,1-2H3
• InChIKey: HSZUYLCPFCMPMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(5-ethyl-2-methylpyrazole-3-carbonyl)-4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-5-one
• 别名: 1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4215435
• LogD (pH = 7.4): 1.4216365
• Log P: 1.4216377
• 摩尔折射率: 114.1283 cm^3
• 极化性: 38.721687 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.08
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5