N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]morpholine-2-carboxamide

• ChemBase编号: 635584
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: C(=O)(N(Cc1n[nH]c(c1)CCC)C)C1OCCNC1
• Canonical SMILES: CN(C(=O)C1CNCCO1)Cc1cc([nH]n1)CCC
• InChI: InChI=1S/C13H22N4O2/c1-3-4-10-7-11(16-15-10)9-17(2)13(18)12-8-14-5-6-19-12/h7,12,14H,3-6,8-9H2,1-2H3,(H,15,16)
• InChIKey: PASDEPMUWIMGRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]morpholine-2-carboxamide
• IUPAC传统名: N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]morpholine-2-carboxamide
• 别名: N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.399917
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9977221
• LogD (pH = 7.4): -0.30119023
• Log P: 0.19575158
• 摩尔折射率: 73.2659 cm^3
• 极化性: 28.187963 Å^3
• 极化表面积: 70.25 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: -0.38
• LOG S: -2.13
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5