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

• ChemBase编号: 701991
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C(CN(C(=O)CCn2cnnc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)CCn1cnnc1)C
• InChI: InChI=1S/C17H27N5O2/c1-13(2)15-10-21(16(23)5-7-20-11-18-19-12-20)8-6-17(24)22(15)9-14-3-4-14/h11-15H,3-10H2,1-2H3
• InChIKey: HUEXVBZDUZCGEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-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): -0.25834227
• LogD (pH = 7.4): -0.25806957
• Log P: -0.2580661
• 摩尔折射率: 92.3123 cm^3
• 极化性: 34.881733 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.08
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6