3-(1H-indazol-5-yl)-1-methyl-1-[1-(pyridin-3-yl)pentyl]urea

• ChemBase编号: 743774
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: C(=O)(N(C(c1cnccc1)CCCC)C)Nc1cc2c([nH]nc2)cc1
• Canonical SMILES: CCCCC(N(C(=O)Nc1ccc2c(c1)cn[nH]2)C)c1cccnc1
• InChI: InChI=1S/C19H23N5O/c1-3-4-7-18(14-6-5-10-20-12-14)24(2)19(25)22-16-8-9-17-15(11-16)13-21-23-17/h5-6,8-13,18H,3-4,7H2,1-2H3,(H,21,23)(H,22,25)
• InChIKey: DSFNWTBEKOVMIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indazol-5-yl)-1-methyl-1-[1-(pyridin-3-yl)pentyl]urea
• IUPAC传统名: 3-(1H-indazol-5-yl)-1-methyl-1-[1-(pyridin-3-yl)pentyl]urea
• 别名: N'-1H-indazol-5-yl-N-methyl-N-(1-pyridin-3-ylpentyl)urea

理论计算性质

JChem

• Acid pKa: 12.110974
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.914273
• LogD (pH = 7.4): 2.981899
• Log P: 2.98286
• 摩尔折射率: 100.0067 cm^3
• 极化性: 38.561996 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -2.73
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6