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

• ChemBase编号: 366148
• 分子式: C19H21N5O3S
• 平均质量: 399.46674
• 单一同位素质量: 399.13651056
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)NCc1nc(sc1)C
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCc1csc(n1)C)CCOc1ccccc1
• InChI: InChI=1S/C19H21N5O3S/c1-14-22-16(13-28-14)9-20-19(26)12-24-11-15(10-21-24)23-18(25)7-8-27-17-5-3-2-4-6-17/h2-6,10-11,13H,7-9,12H2,1H3,(H,20,26)(H,23,25)
• InChIKey: UBWQQJJNYAJVMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.730882
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8742401
• LogD (pH = 7.4): 0.87521994
• Log P: 0.8752518
• 摩尔折射率: 117.0289 cm^3
• 极化性: 40.05429 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: 1.43
• LOG S: -4.68
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 9