2-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)benzoic acid

• ChemBase编号: 770296
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1([nH]nc(c1)CN(Cc1c(C(=O)O)cccc1)C)C1CC1
• Canonical SMILES: CN(Cc1ccccc1C(=O)O)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C16H19N3O2/c1-19(9-12-4-2-3-5-14(12)16(20)21)10-13-8-15(18-17-13)11-6-7-11/h2-5,8,11H,6-7,9-10H2,1H3,(H,17,18)(H,20,21)
• InChIKey: XVRGDHMQTHCVPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)benzoic acid
• IUPAC传统名: 2-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)benzoic acid
• 别名: 2-{[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2971492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34928453
• LogD (pH = 7.4): -0.6729614
• Log P: -0.34912974
• 摩尔折射率: 81.9778 cm^3
• 极化性: 30.815722 Å^3
• 极化表面积: 69.22 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: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.56
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6