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

• ChemBase编号: 344680
• 分子式: C21H19N5O3S
• 平均质量: 421.47226
• 单一同位素质量: 421.12086049
• SMILES: n1c(csc1CCNC(=O)Cn1ncc(c1)NC(=O)c1occc1)c1ccccc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccco1)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C21H19N5O3S/c27-19(13-26-12-16(11-23-26)24-21(28)18-7-4-10-29-18)22-9-8-20-25-17(14-30-20)15-5-2-1-3-6-15/h1-7,10-12,14H,8-9,13H2,(H,22,27)(H,24,28)
• InChIKey: VSXICNWQGQELHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.018884
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1744218
• LogD (pH = 7.4): 2.1744642
• Log P: 2.174475
• 摩尔折射率: 124.3009 cm^3
• 极化性: 43.52661 Å^3
• 极化表面积: 102.05 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: 1.99
• LOG S: -5.42
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 8