3-({methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzoic acid

• ChemBase编号: 750117
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c1(c(n[nH]c1)C)CN(Cc1cc(C(=O)O)ccc1)C
• Canonical SMILES: CN(Cc1c[nH]nc1C)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H17N3O2/c1-10-13(7-15-16-10)9-17(2)8-11-4-3-5-12(6-11)14(18)19/h3-7H,8-9H2,1-2H3,(H,15,16)(H,18,19)
• InChIKey: KNZRCHPNEOHLBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzoic acid
• IUPAC传统名: 3-({methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzoic acid
• 别名: 3-({methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.653424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.978625
• LogD (pH = 7.4): -1.0597547
• Log P: -0.97781926
• 摩尔折射率: 74.7484 cm^3
• 极化性: 27.860695 Å^3
• 极化表面积: 69.22 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: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -2.87
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5