2,3-dimethyl-N-{2-[3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propyl}-1H-indole-7-carboxamide

• ChemBase编号: 649140
• 分子式: C27H33N5O2
• 平均质量: 459.58322
• 单一同位素质量: 459.26342532
• SMILES: c12[nH]c(c(c2cccc1C(=O)NCC(Oc1cc(CN(Cc2cn(nc2)C)C)ccc1)C)C)C
• Canonical SMILES: CC(Oc1cccc(c1)CN(Cc1cnn(c1)C)C)CNC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C27H33N5O2/c1-18(13-28-27(33)25-11-7-10-24-19(2)20(3)30-26(24)25)34-23-9-6-8-21(12-23)15-31(4)16-22-14-29-32(5)17-22/h6-12,14,17-18,30H,13,15-16H2,1-5H3,(H,28,33)
• InChIKey: CPLZKLPTKOSCSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-{2-[3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propyl}-1H-indole-7-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-{2-[3-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxy]propyl}-1H-indole-7-carboxamide
• 别名: 2,3-dimethyl-N-{2-[3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propyl}-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.841821
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8241591
• LogD (pH = 7.4): 3.5318995
• Log P: 4.0136614
• 摩尔折射率: 148.3402 cm^3
• 极化性: 52.915314 Å^3
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.62
• LOG S: -6.53
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 9