2-[(3-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 701485
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)c1cc(NCC(=O)O)ccc1)C
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H22N4O3/c1-11-15(12(2)21-20-11)7-4-8-18-17(24)13-5-3-6-14(9-13)19-10-16(22)23/h3,5-6,9,19H,4,7-8,10H2,1-2H3,(H,18,24)(H,20,21)(H,22,23)
• InChIKey: NWFTXFDEVSWYPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]carbamoyl}phenyl)amino]acetic acid
• 别名: {[3-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.2872305
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.62478495
• LogD (pH = 7.4): -2.147476
• Log P: 0.23187616
• 摩尔折射率: 93.7087 cm^3
• 极化性: 33.98164 Å^3
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.95
• LOG S: -2.42
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 8