4-chloro-1-ethyl-N-(3-phenylprop-2-yn-1-yl)-N-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 414357
• 分子式: C18H20ClN3O
• 平均质量: 329.8239
• 单一同位素质量: 329.12948996
• SMILES: c1(C(=O)N(CC#Cc2ccccc2)CCC)n(ncc1Cl)CC
• Canonical SMILES: CCCN(C(=O)c1c(Cl)cnn1CC)CC#Cc1ccccc1
• InChI: InChI=1S/C18H20ClN3O/c1-3-12-21(13-8-11-15-9-6-5-7-10-15)18(23)17-16(19)14-20-22(17)4-2/h5-7,9-10,14H,3-4,12-13H2,1-2H3
• InChIKey: XIMBOETXGWDOPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-ethyl-N-(3-phenylprop-2-yn-1-yl)-N-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2-ethyl-N-(3-phenylprop-2-yn-1-yl)-N-propylpyrazole-3-carboxamide
• 别名: 4-chloro-1-ethyl-N-(3-phenylprop-2-yn-1-yl)-N-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6575978
• LogD (pH = 7.4): 3.6575994
• Log P: 3.6575994
• 摩尔折射率: 102.7812 cm^3
• 极化性: 35.03101 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.41
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7