4-chloro-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; acetic acid

• ChemBase编号: 188246
• 分子式: C27H31ClN4O4
• 平均质量: 511.01244
• 单一同位素质量: 510.20338317
• SMILES: c12[nH]c3c(c1CCNC2c1cc(Cn2nc(c(c2C)Cl)C)c(cc1)OC)cc(cc3)OC.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc(cc1Cn1nc(c(c1C)Cl)C)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C25H27ClN4O2.C2H4O2/c1-14-23(26)15(2)30(29-14)13-17-11-16(5-8-22(17)32-4)24-25-19(9-10-27-24)20-12-18(31-3)6-7-21(20)28-25;1-2(3)4/h5-8,11-12,24,27-28H,9-10,13H2,1-4H3;1H3,(H,3,4)
• InChIKey: CLDVZLAFLXRSCU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244156
• PubChem CID: 52993581

理论计算性质

• Acid pKa: 16.555222
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4763765
• LogD (pH = 7.4): 3.1934245
• Log P: 4.1464534
• 摩尔折射率: 138.8508 cm^3
• 极化性: 49.97598 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: false

分子性质

产品相关信息

• 成盐信息: CH3COOH
• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds