1-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase编号: 747351
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: n1n(c2c(c1CNC(=O)Nc1nnn(c1)CCC)cc(cc2)C)C
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C16H21N7O/c1-4-7-23-10-15(19-21-23)18-16(24)17-9-13-12-8-11(2)5-6-14(12)22(3)20-13/h5-6,8,10H,4,7,9H2,1-3H3,(H2,17,18,24)
• InChIKey: XBEUGPGXOLEEQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC传统名: 1-[(1,5-dimethylindazol-3-yl)methyl]-3-(1-propyl-1,2,3-triazol-4-yl)urea
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-N'-(1-propyl-1H-1,2,3-triazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.911501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.387955
• LogD (pH = 7.4): 2.387836
• Log P: 2.387963
• 摩尔折射率: 115.7036 cm^3
• 极化性: 35.153522 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.88
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5