1-ethyl-5-[methyl({[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl})amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 739341
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c12c(nn(c1CCC(C2)N(Cc1noc(c1)C(C)C)C)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1noc(c1)C(C)C)C)C(=O)O
• InChI: InChI=1S/C18H26N4O3/c1-5-22-15-7-6-13(9-14(15)17(19-22)18(23)24)21(4)10-12-8-16(11(2)3)25-20-12/h8,11,13H,5-7,9-10H2,1-4H3,(H,23,24)
• InChIKey: RZZDENAISIRUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[methyl({[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl})amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-{[(5-isopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-[[(5-isopropylisoxazol-3-yl)methyl](methyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.0019538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13107541
• LogD (pH = 7.4): -0.2553511
• Log P: -0.13218513
• 摩尔折射率: 107.1819 cm^3
• 极化性: 35.831055 Å^3

Provided by Chembridge

• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.42