1-methyl-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

• ChemBase编号: 762341
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)Nc1cccn2c1nc(n2)C
• InChI: InChI=1S/C19H21N5O/c1-13-20-18-16(10-6-12-24(18)22-13)21-19(25)23(2)17-11-5-8-14-7-3-4-9-15(14)17/h3-4,6-7,9-10,12,17H,5,8,11H2,1-2H3,(H,21,25)
• InChIKey: QZEKREUNRWJCMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
• IUPAC传统名: 1-methyl-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
• 别名: N-methyl-N'-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

理论计算性质

JChem

• Acid pKa: 11.098665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.983361
• LogD (pH = 7.4): 3.9834197
• Log P: 3.9835052
• 摩尔折射率: 109.5036 cm^3
• 极化性: 36.32544 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.77
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 2