4-chloro-1-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 388920
• 分子式: C16H21ClN4O3
• 平均质量: 352.81594
• 单一同位素质量: 352.13021823
• SMILES: c1(c(cn(n1)C)Cl)C(=O)NCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: Cn1cc(c(n1)C(=O)NCC(c1ccc(o1)C)N1CCOCC1)Cl
• InChI: InChI=1S/C16H21ClN4O3/c1-11-3-4-14(24-11)13(21-5-7-23-8-6-21)9-18-16(22)15-12(17)10-20(2)19-15/h3-4,10,13H,5-9H2,1-2H3,(H,18,22)
• InChIKey: REHUZQLMBWYYEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-1-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrazole-3-carboxamide
• 别名: 4-chloro-1-methyl-N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.369506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0606911
• LogD (pH = 7.4): 1.3052589
• Log P: 1.3095095
• 摩尔折射率: 102.2863 cm^3
• 极化性: 34.51279 Å^3
• 极化表面积: 72.53 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: -0.61
• LOG S: -2.56
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5