2-{methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amino}-2-[1-(3-methylbutyl)-1H-pyrazol-4-yl]acetic acid

• ChemBase编号: 325876
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(cn(nc1)CCC(C)C)C(N(Cc1cc2c(CN(C2)C)cc1)C)C(=O)O
• Canonical SMILES: CC(CCn1ncc(c1)C(N(Cc1ccc2c(c1)CN(C2)C)C)C(=O)O)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)7-8-25-14-19(10-22-25)20(21(26)27)24(4)11-16-5-6-17-12-23(3)13-18(17)9-16/h5-6,9-10,14-15,20H,7-8,11-13H2,1-4H3,(H,26,27)
• InChIKey: RMHZWFGHUZMURM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amino}-2-[1-(3-methylbutyl)-1H-pyrazol-4-yl]acetic acid
• IUPAC传统名: {methyl[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]amino}[1-(3-methylbutyl)pyrazol-4-yl]acetic acid
• 别名: [1-(3-methylbutyl)-1H-pyrazol-4-yl]{methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 1.5095589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3540096
• LogD (pH = 7.4): 0.11277051
• Log P: 0.18530618
• 摩尔折射率: 119.4661 cm^3
• 极化性: 41.56549 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -6.62
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 8