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

• ChemBase编号: 572828
• 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)NCc1nc(sc1)C
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)NCc1csc(n1)C
• InChI: InChI=1S/C20H23N5O3S/c1-14-23-17(13-29-14)9-21-20(27)12-25-11-16(10-22-25)24-19(26)8-7-15-5-3-4-6-18(15)28-2/h3-6,10-11,13H,7-9,12H2,1-2H3,(H,21,27)(H,24,26)
• InChIKey: FEQZRSNCKXKXOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.783107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.241561
• LogD (pH = 7.4): 1.242543
• Log P: 1.2425728
• 摩尔折射率: 122.1535 cm^3
• 极化性: 41.884186 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.53
• LOG S: -5.08
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8