1-methyl-N-(1,4-oxazepan-6-ylmethyl)-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 569507
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC1CNCCOC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCC1CNCCOC1)C
• InChI: InChI=1S/C14H24N4O2/c1-3-4-12-7-13(18(2)17-12)14(19)16-9-11-8-15-5-6-20-10-11/h7,11,15H,3-6,8-10H2,1-2H3,(H,16,19)
• InChIKey: CIZCRABUNKGXBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(1,4-oxazepan-6-ylmethyl)-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-(1,4-oxazepan-6-ylmethyl)-5-propylpyrazole-3-carboxamide
• 别名: 1-methyl-N-(1,4-oxazepan-6-ylmethyl)-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.439204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0406482
• LogD (pH = 7.4): -2.0051732
• Log P: 0.14278002
• 摩尔折射率: 88.9897 cm^3
• 极化性: 29.742096 Å^3
• 极化表面积: 68.18 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: 2
• Log P: -0.53
• LOG S: -2.1
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5