N-methyl-3-[3-({[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 790397
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: n1c(n[nH]c1C)CNC(=O)Nc1cc(CCC(=O)NC)ccc1
• Canonical SMILES: CNC(=O)CCc1cccc(c1)NC(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H20N6O2/c1-10-18-13(21-20-10)9-17-15(23)19-12-5-3-4-11(8-12)6-7-14(22)16-2/h3-5,8H,6-7,9H2,1-2H3,(H,16,22)(H2,17,19,23)(H,18,20,21)
• InChIKey: NVMXDYWITDOEBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[3-({[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N-methyl-3-[3-({[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl}amino)phenyl]propanamide
• 别名: N-methyl-3-{3-[({[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino}carbonyl)amino]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.045023
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.8465329
• LogD (pH = 7.4): 0.83753735
• Log P: 0.8469901
• 摩尔折射率: 88.5474 cm^3
• 极化性: 32.24092 Å^3
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.59
• LOG S: -2.31
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 6