2-[3-(1H-indol-3-yl)-5-(morpholin-3-ylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 400135
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(c2c[nH]c3c2cccc3)nc(n(n1)CC(=O)O)CC1NCCOC1
• Canonical SMILES: OC(=O)Cn1nc(nc1CC1COCCN1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H19N5O3/c23-16(24)9-22-15(7-11-10-25-6-5-18-11)20-17(21-22)13-8-19-14-4-2-1-3-12(13)14/h1-4,8,11,18-19H,5-7,9-10H2,(H,23,24)
• InChIKey: NFQBRHOUCSTXDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-indol-3-yl)-5-(morpholin-3-ylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(1H-indol-3-yl)-5-(morpholin-3-ylmethyl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [3-(1H-indol-3-yl)-5-(morpholin-3-ylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3264183
• LogD (pH = 7.4): -1.4345206
• Log P: -1.3251157
• 摩尔折射率: 112.7368 cm^3
• 极化性: 36.55062 Å^3
• 极化表面积: 105.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.829536

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.29
• LOG S: -5.32
• 极化表面积: 105.06 Å^2
• 可自由旋转的化学键: 5