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

• ChemBase编号: 504855
• 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)CCc1nc([nH]n1)C)Cl)c1ccccc1
• Canonical SMILES: O=C(CCc1n[nH]c(n1)C)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H22ClN5O/c1-13-18-11-17(23)10-16(22(18)26-21(13)15-6-4-3-5-7-15)12-24-20(29)9-8-19-25-14(2)27-28-19/h3-7,10-11,26H,8-9,12H2,1-2H3,(H,24,29)(H,25,27,28)
• InChIKey: OFMHEJDOKLLMBY-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]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.037305
• LogD (pH = 7.4): 4.030328
• Log P: 4.0380993
• 摩尔折射率: 116.1556 cm^3
• 极化性: 45.95866 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 3.43
• LOG S: -5.1
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6