4-(cyclopropylmethyl)-1-(6-methylpyridazin-3-yl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 404333
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(C(CN(c2nnc(cc2)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)c1ccc(nn1)C)C
• InChI: InChI=1S/C17H26N4O/c1-12(2)15-11-20(16-7-4-13(3)18-19-16)9-8-17(22)21(15)10-14-5-6-14/h4,7,12,14-15H,5-6,8-11H2,1-3H3
• InChIKey: URMFMKCIJYZEBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(6-methylpyridazin-3-yl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-(6-methylpyridazin-3-yl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-(6-methylpyridazin-3-yl)-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): 1.8456943
• LogD (pH = 7.4): 1.8777783
• Log P: 1.8782032
• 摩尔折射率: 88.885 cm^3
• 极化性: 33.29829 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.79
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4