3-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(1-methyl-1H-indazol-6-yl)urea

• ChemBase编号: 440758
• 分子式: C16H21N7OS
• 平均质量: 359.44924
• 单一同位素质量: 359.15282933
• SMILES: n1(c(nnc1C)SCCNC(=O)Nc1cc2n(ncc2cc1)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)Nc2ccc3c(c2)n(C)nc3)nnc1C
• InChI: InChI=1S/C16H21N7OS/c1-4-23-11(2)20-21-16(23)25-8-7-17-15(24)19-13-6-5-12-10-18-22(3)14(12)9-13/h5-6,9-10H,4,7-8H2,1-3H3,(H2,17,19,24)
• InChIKey: GYZJKFMXUGLTQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.134855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0264868
• LogD (pH = 7.4): 1.0269476
• Log P: 1.0269543
• 摩尔折射率: 113.5069 cm^3
• 极化性: 38.226486 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.63
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6