1-(1H-indazol-6-yl)-3-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]urea

• ChemBase编号: 554819
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c1(ncnn1C)C(NC(=O)Nc1cc2[nH]ncc2cc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Nc1ccc2c(c1)[nH]nc2)C
• InChI: InChI=1S/C16H21N7O/c1-10(2)6-14(15-17-9-19-23(15)3)21-16(24)20-12-5-4-11-8-18-22-13(11)7-12/h4-5,7-10,14H,6H2,1-3H3,(H,18,22)(H2,20,21,24)
• InChIKey: RTJIQOKGDZRYTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indazol-6-yl)-3-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]urea
• IUPAC传统名: 1-(1H-indazol-6-yl)-3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]urea
• 别名: N-1H-indazol-6-yl-N'-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]urea

理论计算性质

JChem

• Acid pKa: 11.838494
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7859409
• LogD (pH = 7.4): 1.7859868
• Log P: 1.786003
• 摩尔折射率: 104.6941 cm^3
• 极化性: 35.299175 Å^3
• 极化表面积: 100.52 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: 3
• Log P: 1.78
• LOG S: -3.11
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5