2-{3-[2-(azepane-1-carbonyl)morpholine-4-carbonyl]-5-methyl-1H-pyrazol-1-yl}-N-methylacetamide

• ChemBase编号: 320571
• 分子式: C19H29N5O4
• 平均质量: 391.46466
• 单一同位素质量: 391.22195443
• SMILES: c1(nn(c(c1)C)CC(=O)NC)C(=O)N1CC(C(=O)N2CCCCCC2)OCC1
• Canonical SMILES: CNC(=O)Cn1nc(cc1C)C(=O)N1CCOC(C1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C19H29N5O4/c1-14-11-15(21-24(14)13-17(25)20-2)18(26)23-9-10-28-16(12-23)19(27)22-7-5-3-4-6-8-22/h11,16H,3-10,12-13H2,1-2H3,(H,20,25)
• InChIKey: XCVWZTMEYFEJQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(azepane-1-carbonyl)morpholine-4-carbonyl]-5-methyl-1H-pyrazol-1-yl}-N-methylacetamide
• IUPAC传统名: 2-{3-[2-(azepane-1-carbonyl)morpholine-4-carbonyl]-5-methylpyrazol-1-yl}-N-methylacetamide
• 别名: 2-(3-{[2-(1-azepanylcarbonyl)-4-morpholinyl]carbonyl}-5-methyl-1H-pyrazol-1-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.011371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41399282
• LogD (pH = 7.4): -0.41398987
• Log P: -0.41398984
• 摩尔折射率: 114.6774 cm^3
• 极化性: 39.276443 Å^3
• 极化表面积: 96.77 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: 5
• 质子供体: 1
• Log P: -1.74
• LOG S: -1.88
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4