1-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 188371
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: c12[nH]c3c(c1CCNC2c1cc(Cn2nc(cc2C)C)c(cc1)OC)cc(cc3)OC
• Canonical SMILES: COc1ccc(cc1Cn1nc(cc1C)C)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C25H28N4O2/c1-15-11-16(2)29(28-15)14-18-12-17(5-8-23(18)31-4)24-25-20(9-10-26-24)21-13-19(30-3)6-7-22(21)27-25/h5-8,11-13,24,26-27H,9-10,14H2,1-4H3
• InChIKey: KOTONNGISRFNAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-[(2-methoxy-5-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-3,5-dimethylpyrazole

登记号

• PubChem SID: 164244281
• PubChem CID: 4262316

理论计算性质

• Acid pKa: 16.555222
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.87006867
• LogD (pH = 7.4): 2.5892587
• Log P: 3.5424087
• 摩尔折射率: 134.046 cm^3
• 极化性: 48.103546 Å^3
• 极化表面积: 64.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Rare Derivatives of Natural Compounds