(2E)-but-2-enedioic acid; {3-[2-(dimethylamino)ethyl]-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-1-yl}methanol

• ChemBase编号: 170923
• 分子式: C20H25N5O5
• 平均质量: 415.443
• 单一同位素质量: 415.18556893
• SMILES: c1cc(cc2c1n(cc2CCN(C)C)CO)Cn1cncn1.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)O.OCn1cc(c2c1ccc(c2)Cn1cncn1)CCN(C)C
• InChI: InChI=1S/C16H21N5O.C4H4O4/c1-19(2)6-5-14-9-20(12-22)16-4-3-13(7-15(14)16)8-21-11-17-10-18-21;5-3(6)1-2-4(7)8/h3-4,7,9-11,22H,5-6,8,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: IVPBRIIBZGSYKW-WLHGVMLRSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-but-2-enedioic acid; {3-[2-(dimethylamino)ethyl]-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-1-yl}methanol
• IUPAC传统名: fumaric acid; {3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)indol-1-yl}methanol
• 别名: N,N-Dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1-hydroxymethyl-indole-3-ethanamine trans-Butenedioic Acid; Rizatriptan Impurity A; N-Hydroxymethyl Rizatriptan Fumarate

登记号

• PubChem SID: 164226833
• PubChem CID: 71749186

理论计算性质

• Acid pKa: 13.9426565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9748724
• LogD (pH = 7.4): -0.692835
• Log P: 1.4115543
• 摩尔折射率: 99.1308 cm^3
• 极化性: 34.085026 Å^3
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H948410

An impurity of the antimigraine drug Rizatriptan (R545000).