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

• ChemBase编号: 697435
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CCC(=O)N(CC1)CCOc1ccccc1
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CCN(C(=O)CC1)CCOc1ccccc1)C
• InChI: InChI=1S/C20H26N4O3/c1-3-16-15-18(22(2)21-16)20(26)24-10-9-19(25)23(11-12-24)13-14-27-17-7-5-4-6-8-17/h4-8,15H,3,9-14H2,1-2H3
• InChIKey: ZBDQMRMNNASFOY-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-phenoxyethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(5-ethyl-2-methylpyrazole-3-carbonyl)-4-(2-phenoxyethyl)-1,4-diazepan-5-one
• 别名: 1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(2-phenoxyethyl)-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): 1.2788415
• LogD (pH = 7.4): 1.2789345
• Log P: 1.2789357
• 摩尔折射率: 113.9119 cm^3
• 极化性: 39.00436 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: 2.25
• LOG S: -2.77
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5