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

• ChemBase编号: 471714
• 分子式: C20H23N5O3S
• 平均质量: 413.49332
• 单一同位素质量: 413.15216062
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)NCCc1ncsc1
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)NCCc1ncsc1
• InChI: InChI=1S/C20H23N5O3S/c1-28-18-5-3-2-4-15(18)6-7-19(26)24-17-10-23-25(11-17)12-20(27)21-9-8-16-13-29-14-22-16/h2-5,10-11,13-14H,6-9,12H2,1H3,(H,21,27)(H,24,26)
• InChIKey: OZGKEAHEEVBAED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.824073
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3562145
• LogD (pH = 7.4): 1.3565013
• Log P: 1.3565208
• 摩尔折射率: 122.4122 cm^3
• 极化性: 41.96413 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.25
• LOG S: -4.97
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9