2-(4-hydroxyphenyl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid

• ChemBase编号: 736595
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(C(=O)O)c1ccc(cc1)O)C
• Canonical SMILES: CN(C(c1ccc(cc1)O)C(=O)O)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H21N3O3/c1-20(10-15-13-4-2-3-5-14(13)18-19-15)16(17(22)23)11-6-8-12(21)9-7-11/h6-9,16,21H,2-5,10H2,1H3,(H,18,19)(H,22,23)
• InChIKey: ICTRNMFLSJBPOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyphenyl)-2-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid
• IUPAC传统名: (4-hydroxyphenyl)[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid
• 别名: (4-hydroxyphenyl)[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.8154132
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.44101617
• LogD (pH = 7.4): -0.5797736
• Log P: 0.5193443
• 摩尔折射率: 87.703 cm^3
• 极化性: 33.22486 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.0
• LOG S: -5.55
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 5