1-methyl-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-1H-imidazole-2-carboxamide

• ChemBase编号: 847263
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)c1n(ccn1)C
• Canonical SMILES: CC(Oc1cccc2c1c(NC(=O)c1nccn1C)nn2C)C
• InChI: InChI=1S/C16H19N5O2/c1-10(2)23-12-7-5-6-11-13(12)14(19-21(11)4)18-16(22)15-17-8-9-20(15)3/h5-10H,1-4H3,(H,18,19,22)
• InChIKey: SJDPVWSZMIRZGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]-1H-imidazole-2-carboxamide
• IUPAC传统名: N-(4-isopropoxy-1-methylindazol-3-yl)-1-methylimidazole-2-carboxamide
• 别名: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-1-methyl-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.144788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2039063
• LogD (pH = 7.4): 2.204768
• Log P: 2.2047887
• 摩尔折射率: 100.0954 cm^3
• 极化性: 33.802834 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.54
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 4