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

• ChemBase编号: 405818
• 分子式: C21H21ClN6O
• 平均质量: 408.88404
• 单一同位素质量: 408.146537
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CCCn1nnnc1)Cl)c1ccccc1
• Canonical SMILES: O=C(NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1)CCCn1cnnn1
• InChI: InChI=1S/C21H21ClN6O/c1-14-18-11-17(22)10-16(21(18)25-20(14)15-6-3-2-4-7-15)12-23-19(29)8-5-9-28-13-24-26-27-28/h2-4,6-7,10-11,13,25H,5,8-9,12H2,1H3,(H,23,29)
• InChIKey: LJFIVNNLYPJHDP-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]-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-4-(1,2,3,4-tetrazol-1-yl)butanamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-4-(1H-tetrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.830795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.28103
• LogD (pH = 7.4): 3.28103
• Log P: 3.2810302
• 摩尔折射率: 126.3513 cm^3
• 极化性: 45.165047 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.54
• LOG S: -5.2
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7