N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 607920
• 分子式: C22H22ClN5O
• 平均质量: 407.89598
• 单一同位素质量: 407.15128803
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C(Cn1ncnc1)C)Cl)c1ccccc1
• Canonical SMILES: O=C(C(Cn1cncn1)C)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H22ClN5O/c1-14(11-28-13-24-12-26-28)22(29)25-10-17-8-18(23)9-19-15(2)20(27-21(17)19)16-6-4-3-5-7-16/h3-9,12-14,27H,10-11H2,1-2H3,(H,25,29)
• InChIKey: OJYFZGHOCHNZDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.782273
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.896988
• LogD (pH = 7.4): 3.8972266
• Log P: 3.8972297
• 摩尔折射率: 126.7717 cm^3
• 极化性: 46.039993 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -5.08
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6