N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-[2-(morpholin-4-yl)ethyl]piperazine-1-carboxamide

• ChemBase编号: 655926
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: c1(c(nn(c1)CC)C)NC(=O)N1CCN(CC1)CCN1CCOCC1
• Canonical SMILES: CCn1cc(c(n1)C)NC(=O)N1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C17H30N6O2/c1-3-23-14-16(15(2)19-23)18-17(24)22-8-6-20(7-9-22)4-5-21-10-12-25-13-11-21/h14H,3-13H2,1-2H3,(H,18,24)
• InChIKey: BJSFIJZOONZUKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-[2-(morpholin-4-yl)ethyl]piperazine-1-carboxamide
• IUPAC传统名: N-(1-ethyl-3-methylpyrazol-4-yl)-4-[2-(morpholin-4-yl)ethyl]piperazine-1-carboxamide
• 别名: N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.202382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0623624
• LogD (pH = 7.4): -0.43969467
• Log P: -0.111935385
• 摩尔折射率: 110.7783 cm^3
• 极化性: 37.401073 Å^3
• 极化表面积: 65.87 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: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.01
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5