2-[(3-{[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase编号: 682249
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)c1cc(NCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C18H22N4O3/c23-17(24)11-20-13-5-3-4-12(10-13)18(25)19-9-8-16-14-6-1-2-7-15(14)21-22-16/h3-5,10,20H,1-2,6-9,11H2,(H,19,25)(H,21,22)(H,23,24)
• InChIKey: SLNOUAWSYOSASQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]carbamoyl}phenyl)amino]acetic acid
• 别名: {[3-({[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]amino}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.1991494
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.3805825
• LogD (pH = 7.4): -1.9056412
• Log P: 0.54408324
• 摩尔折射率: 96.4128 cm^3
• 极化性: 35.098156 Å^3
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.25
• LOG S: -2.76
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 7