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

• ChemBase编号: 719890
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n(cnn1)CCC)CNC(=O)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCc1nncn1CCC
• InChI: InChI=1S/C18H25N5O2/c1-3-5-17(24)21-15-8-6-14(7-9-15)11-18(25)19-12-16-22-20-13-23(16)10-4-2/h6-9,13H,3-5,10-12H2,1-2H3,(H,19,25)(H,21,24)
• InChIKey: CNNOTDILORVZBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0853195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2321482
• LogD (pH = 7.4): 1.2322644
• Log P: 1.2322668
• 摩尔折射率: 99.4553 cm^3
• 极化性: 36.604492 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.11
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 9