3,5-dimethyl-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}-1H-indole

• ChemBase编号: 826273
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H25N5O/c1-14-4-5-17-16(12-14)15(2)19(22-17)20(26)25-10-8-24(9-11-25)13-18-21-6-7-23(18)3/h4-7,12,22H,8-11,13H2,1-3H3
• InChIKey: GTXDBJWKPBVPLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}-1H-indole
• IUPAC传统名: 3,5-dimethyl-2-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}-1H-indole
• 别名: 3,5-dimethyl-2-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 13.745243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4689398
• LogD (pH = 7.4): 2.0461922
• Log P: 2.0668094
• 摩尔折射率: 103.8174 cm^3
• 极化性: 40.078026 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.58
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 3