2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-2-(4-methyl-1,4-diazepan-1-yl)acetic acid

• ChemBase编号: 649910
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(cn(nc1)Cc1ccc(cc1)OC)C(N1CCN(CCC1)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)C(N1CCCN(CC1)C)C(=O)O
• InChI: InChI=1S/C19H26N4O3/c1-21-8-3-9-22(11-10-21)18(19(24)25)16-12-20-23(14-16)13-15-4-6-17(26-2)7-5-15/h4-7,12,14,18H,3,8-11,13H2,1-2H3,(H,24,25)
• InChIKey: ARSZFDXCRQKLLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-2-(4-methyl-1,4-diazepan-1-yl)acetic acid
• IUPAC传统名: {1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}(4-methyl-1,4-diazepan-1-yl)acetic acid
• 别名: [1-(4-methoxybenzyl)-1H-pyrazol-4-yl](4-methyl-1,4-diazepan-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.3059257
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3383193
• LogD (pH = 7.4): -1.2313547
• Log P: -1.2298691
• 摩尔折射率: 111.3253 cm^3
• 极化性: 38.575684 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.17
• LOG S: -4.88
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6