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

• ChemBase编号: 667530
• 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)NCCc1ncsc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCCc1cscn1)CCOc1ccccc1
• InChI: InChI=1S/C19H21N5O3S/c25-18(7-9-27-17-4-2-1-3-5-17)23-16-10-22-24(11-16)12-19(26)20-8-6-15-13-28-14-21-15/h1-5,10-11,13-14H,6-9,12H2,(H,20,26)(H,23,25)
• InChIKey: FTGGCWXDYPDOPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.770711
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9888935
• LogD (pH = 7.4): 0.9891784
• Log P: 0.9891998
• 摩尔折射率: 117.2876 cm^3
• 极化性: 40.133945 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: 1.15
• LOG S: -4.57
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 10