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

• ChemBase编号: 468806
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(CN(C(=O)CCCn2ncnc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)CCCn1cncn1)C
• InChI: InChI=1S/C18H29N5O2/c1-14(2)16-11-21(9-7-18(25)23(16)10-15-5-6-15)17(24)4-3-8-22-13-19-12-20-22/h12-16H,3-11H2,1-2H3
• InChIKey: HKFCNNOANVBVLD-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-1-yl)butanoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-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): 0.6269353
• LogD (pH = 7.4): 0.627178
• Log P: 0.6271811
• 摩尔折射率: 107.0771 cm^3
• 极化性: 36.707764 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.37
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7