4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepan-5-one

• ChemBase编号: 726607
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(CN(C(=O)c2ccc(c3nc[nH]n3)cc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1ccc(cc1)c1n[nH]cn1)C
• InChI: InChI=1S/C21H27N5O2/c1-14(2)18-12-25(10-9-19(27)26(18)11-15-3-4-15)21(28)17-7-5-16(6-8-17)20-22-13-23-24-20/h5-8,13-15,18H,3-4,9-12H2,1-2H3,(H,22,23,24)
• InChIKey: GFZNSBCSWADECZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 9.440424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4705584
• LogD (pH = 7.4): 2.4667845
• Log P: 2.4706507
• 摩尔折射率: 118.9894 cm^3
• 极化性: 41.214123 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 1.92
• LOG S: -3.62
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5