1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropan-1-one

• ChemBase编号: 706826
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCN(C2CCCC2)CCC1)C
• Canonical SMILES: Cc1nc(n(n1)CC(C(=O)N1CCCN(CC1)C1CCCC1)C)C
• InChI: InChI=1S/C18H31N5O/c1-14(13-23-16(3)19-15(2)20-23)18(24)22-10-6-9-21(11-12-22)17-7-4-5-8-17/h14,17H,4-13H2,1-3H3
• InChIKey: UXUNEDHXUMLHOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-(dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropan-1-one
• IUPAC传统名: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-3-(dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one
• 别名: 1-cyclopentyl-4-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7280313
• LogD (pH = 7.4): -0.047469206
• Log P: 1.5007012
• 摩尔折射率: 107.5034 cm^3
• 极化性: 36.840412 Å^3
• 极化表面积: 54.26 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: 1.58
• LOG S: -2.98
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4