N-[1-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-phenoxyacetamide

• ChemBase编号: 428714
• 分子式: C19H21N5O3S
• 平均质量: 399.46674
• 单一同位素质量: 399.13651056
• SMILES: n1c(csc1C)C(NC(=O)Cn1ncc(c1)NC(=O)COc1ccccc1)C
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NC(c1csc(n1)C)C)COc1ccccc1
• InChI: InChI=1S/C19H21N5O3S/c1-13(17-12-28-14(2)22-17)21-18(25)10-24-9-15(8-20-24)23-19(26)11-27-16-6-4-3-5-7-16/h3-9,12-13H,10-11H2,1-2H3,(H,21,25)(H,23,26)
• InChIKey: PICSMTKRSIGOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-phenoxyacetamide
• IUPAC传统名: N-[1-({[1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamoyl}methyl)pyrazol-4-yl]-2-phenoxyacetamide
• 别名: N-[1-(2-{[1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.078404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.206129
• LogD (pH = 7.4): 1.2069061
• Log P: 1.2070034
• 摩尔折射率: 116.8234 cm^3
• 极化性: 40.05356 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.34
• LOG S: -4.81
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8