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

• ChemBase编号: 674152
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(C(=O)Nc2ccc(C(=O)NCc3n(cnn3)CCC)cc2)c(occ1)C
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1ccc(cc1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C19H21N5O3/c1-3-9-24-12-21-23-17(24)11-20-18(25)14-4-6-15(7-5-14)22-19(26)16-8-10-27-13(16)2/h4-8,10,12H,3,9,11H2,1-2H3,(H,20,25)(H,22,26)
• InChIKey: ZVBMUYYEMIBUSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.217691
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3008595
• LogD (pH = 7.4): 1.3009703
• Log P: 1.3009782
• 摩尔折射率: 104.5096 cm^3
• 极化性: 37.265705 Å^3
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.44
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 7