N-[(4-hydroxyazepan-4-yl)methyl]-3-(trimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 717406
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)NCC1(CCNCCC1)O
• Canonical SMILES: O=C(NCC1(O)CCNCCC1)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C16H28N4O2/c1-12-13(2)19-20(14(12)3)10-5-15(21)18-11-16(22)6-4-8-17-9-7-16/h17,22H,4-11H2,1-3H3,(H,18,21)
• InChIKey: KWSPYEWPCJQLIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-3-(trimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-3-(trimethylpyrazol-1-yl)propanamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.341949
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.4376647
• LogD (pH = 7.4): -2.5860386
• Log P: -0.22802418
• 摩尔折射率: 98.2296 cm^3
• 极化性: 33.475086 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.24
• LOG S: -2.96
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5