3-(5-amino-1H-1,2,4-triazol-3-yl)-1-(4-cyclopentyl-1,4-diazepan-1-yl)propan-1-one

• ChemBase编号: 358263
• 分子式: C15H26N6O
• 平均质量: 306.40654
• 单一同位素质量: 306.21680948
• SMILES: n1c([nH]nc1CCC(=O)N1CCN(C2CCCC2)CCC1)N
• Canonical SMILES: Nc1[nH]nc(n1)CCC(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C15H26N6O/c16-15-17-13(18-19-15)6-7-14(22)21-9-3-8-20(10-11-21)12-4-1-2-5-12/h12H,1-11H2,(H3,16,17,18,19)
• InChIKey: PXYGFJMYMGOIMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-(4-cyclopentyl-1,4-diazepan-1-yl)propan-1-one
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-(4-cyclopentyl-1,4-diazepan-1-yl)propan-1-one
• 别名: 3-[3-(4-cyclopentyl-1,4-diazepan-1-yl)-3-oxopropyl]-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• Acid pKa: 8.358311
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.614141
• LogD (pH = 7.4): -0.97882426
• Log P: -0.2245008
• 摩尔折射率: 87.5552 cm^3
• 极化性: 32.62455 Å^3
• 极化表面积: 91.14 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: 2
• Log P: 0.6
• LOG S: -1.95
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 4