N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 419426
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCC1CN(CCOC1)C
• Canonical SMILES: CN1CCOCC(C1)CNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C14H24N4O2/c1-11(2)18-9-13(7-16-18)14(19)15-6-12-8-17(3)4-5-20-10-12/h7,9,11-12H,4-6,8,10H2,1-3H3,(H,15,19)
• InChIKey: WGTJOMVHAFJDNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.412741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4464
• LogD (pH = 7.4): -0.675004
• Log P: 0.10273513
• 摩尔折射率: 89.7549 cm^3
• 极化性: 29.818794 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 0.87
• LOG S: -1.99
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4