2-({3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 430644
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)c1cc(NCC(=O)O)ccc1)C
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C18H22N4O3/c1-22(11-16-14-7-2-3-8-15(14)20-21-16)18(25)12-5-4-6-13(9-12)19-10-17(23)24/h4-6,9,19H,2-3,7-8,10-11H2,1H3,(H,20,21)(H,23,24)
• InChIKey: ICJOFMUHMXVAIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: ({3-[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)carbamoyl]phenyl}amino)acetic acid
• 别名: [(3-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.5346918
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.16089533
• LogD (pH = 7.4): -1.6889237
• Log P: 0.81142074
• 摩尔折射率: 96.4997 cm^3
• 极化性: 35.097504 Å^3
• 极化表面积: 98.32 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: 3
• Log P: 1.52
• LOG S: -3.0
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6