4-(cyclopropylmethyl)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 783075
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCCn1nnnc1C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCn2nnnc2C)CCC(=O)N1CC1CC1)C
• InChI: InChI=1S/C17H30N6O/c1-13(2)16-12-21(8-4-9-23-14(3)18-19-20-23)10-7-17(24)22(16)11-15-5-6-15/h13,15-16H,4-12H2,1-3H3
• InChIKey: HVJVHMDDTNIQFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1719835
• LogD (pH = 7.4): -0.45460615
• Log P: 0.8229088
• 摩尔折射率: 106.6468 cm^3
• 极化性: 35.9916 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.77
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7