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

• ChemBase编号: 707802
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CCn1nnnc1C)C)c1ccccc1
• Canonical SMILES: O=C(CCn1nnnc1C)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H24N6O/c1-14-11-18(13-23-20(29)9-10-28-16(3)25-26-27-28)22-19(12-14)15(2)21(24-22)17-7-5-4-6-8-17/h4-8,11-12,24H,9-10,13H2,1-3H3,(H,23,29)
• InChIKey: VTXXTVRDJWCZBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.472684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0248096
• LogD (pH = 7.4): 3.0248103
• Log P: 3.0248103
• 摩尔折射率: 126.2734 cm^3
• 极化性: 45.012417 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 2.72
• LOG S: -4.36
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6