1-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 575696
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1(c(nnc1)CCC(=O)N1CCN(C(=O)C2CCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C1CCC1)CCc1nncn1C
• InChI: InChI=1S/C16H25N5O2/c1-19-12-17-18-14(19)6-7-15(22)20-8-3-9-21(11-10-20)16(23)13-4-2-5-13/h12-13H,2-11H2,1H3
• InChIKey: NVBPIXKOLGVUOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: 1-(cyclobutylcarbonyl)-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.93549865
• LogD (pH = 7.4): -0.93532646
• Log P: -0.93532425
• 摩尔折射率: 88.2622 cm^3
• 极化性: 32.97025 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: -0.18
• LOG S: -2.69
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4