4-[(3-chlorophenyl)methyl]-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 355577
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(=O)N(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCN(C(=O)CC1)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C19H25ClN4O/c1-3-24-14-17(15(2)21-24)13-22-8-7-19(25)23(10-9-22)12-16-5-4-6-18(20)11-16/h4-6,11,14H,3,7-10,12-13H2,1-2H3
• InChIKey: KRILJHQJPFRZTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chlorophenyl)methyl]-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-chlorophenyl)methyl]-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(3-chlorobenzyl)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.033503868
• LogD (pH = 7.4): 1.7717327
• Log P: 2.343079
• 摩尔折射率: 112.6922 cm^3
• 极化性: 38.849663 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.99
• LOG S: -0.45
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4