N-[(4-hydroxyazepan-4-yl)methyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 686757
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC1(CCNCCC1)O
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NCC1(O)CCNCCC1)C
• InChI: InChI=1S/C15H26N4O2/c1-11(2)12-9-13(19(3)18-12)14(20)17-10-15(21)5-4-7-16-8-6-15/h9,11,16,21H,4-8,10H2,1-3H3,(H,17,20)
• InChIKey: KKFFHIHIMSWWLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.075454
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0419176
• LogD (pH = 7.4): -2.1928773
• Log P: 0.16510321
• 摩尔折射率: 93.5898 cm^3
• 极化性: 31.50673 Å^3
• 极化表面积: 79.18 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: 3
• Log P: -0.4
• LOG S: -2.32
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4