2-(3,4-dichlorophenyl)-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)morpholine

• ChemBase编号: 721258
• 分子式: C18H21Cl2N3O2
• 平均质量: 382.28424
• 单一同位素质量: 381.10108229
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C18H21Cl2N3O2/c1-3-4-13-10-16(22(2)21-13)18(24)23-7-8-25-17(11-23)12-5-6-14(19)15(20)9-12/h5-6,9-10,17H,3-4,7-8,11H2,1-2H3
• InChIKey: XQROAOAXADIVJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-(2-methyl-5-propylpyrazole-3-carbonyl)morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6693144
• LogD (pH = 7.4): 3.6694021
• Log P: 3.669403
• 摩尔折射率: 110.497 cm^3
• 极化性: 37.928726 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.94
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4