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

• ChemBase编号: 650100
• 分子式: C26H30ClN5O2
• 平均质量: 480.0017
• 单一同位素质量: 479.20880291
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)NCC(Oc1cc(CN(Cc2cn(nc2)C)C)ccc1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cccc(c1)OC(CNC(=O)c1[nH]c2c(c1C)cc(cc2)Cl)C
• InChI: InChI=1S/C26H30ClN5O2/c1-17(12-28-26(33)25-18(2)23-11-21(27)8-9-24(23)30-25)34-22-7-5-6-19(10-22)14-31(3)15-20-13-29-32(4)16-20/h5-11,13,16-17,30H,12,14-15H2,1-4H3,(H,28,33)
• InChIKey: HNHKKUOSKFQGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-methyl-N-{2-[3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propyl}-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-3-methyl-N-{2-[3-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxy]propyl}-1H-indole-2-carboxamide
• 别名: 5-chloro-3-methyl-N-{2-[3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.440105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1486435
• LogD (pH = 7.4): 3.8563838
• Log P: 4.3381457
• 摩尔折射率: 147.8728 cm^3
• 极化性: 53.001118 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: 3.98
• LOG S: -6.21
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 9