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

• ChemBase编号: 651941
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c12c(nn(c1CCC(C2)N(Cc1n(cnn1)C(C)C)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1nncn1C(C)C)C)C(=O)O
• InChI: InChI=1S/C18H28N6O2/c1-5-8-24-15-7-6-13(9-14(15)17(21-24)18(25)26)22(4)10-16-20-19-11-23(16)12(2)3/h11-13H,5-10H2,1-4H3,(H,25,26)
• InChIKey: IFYWUGNZIWJHHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.005149
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1441015
• LogD (pH = 7.4): -1.4041874
• Log P: -1.1428996
• 摩尔折射率: 113.2029 cm^3
• 极化性: 37.618008 Å^3
• 极化表面积: 89.07 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: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.21
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 7