2-[5-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 434962
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(c2n(nc3c2CCCC3)C)nc(nn1CC(=O)O)C1CCOCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1n(C)nc2c1CCCC2)C1CCOCC1
• InChI: InChI=1S/C17H23N5O3/c1-21-15(12-4-2-3-5-13(12)19-21)17-18-16(11-6-8-25-9-7-11)20-22(17)10-14(23)24/h11H,2-10H2,1H3,(H,23,24)
• InChIKey: UHTRKLPMDCYUNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [5-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.8184555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.11076444
• LogD (pH = 7.4): -1.705638
• Log P: 1.4730195
• 摩尔折射率: 124.5361 cm^3
• 极化性: 34.919125 Å^3
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.24
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 4