1-(6-chloro-2-methylpyridin-3-yl)-3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]urea

• ChemBase编号: 566087
• 分子式: C14H19ClN6O
• 平均质量: 322.79326
• 单一同位素质量: 322.13088694
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1c(nc(cc1)Cl)C)C
• Canonical SMILES: O=C(Nc1ccc(nc1C)Cl)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C14H19ClN6O/c1-9-12(5-6-13(15)17-9)19-14(22)16-7-4-8-21-11(3)18-10(2)20-21/h5-6H,4,7-8H2,1-3H3,(H2,16,19,22)
• InChIKey: KPHPVNAHVHOEII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-chloro-2-methylpyridin-3-yl)-3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]urea
• IUPAC传统名: 1-(6-chloro-2-methylpyridin-3-yl)-3-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]urea
• 别名: N-(6-chloro-2-methylpyridin-3-yl)-N'-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 12.425213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3797246
• LogD (pH = 7.4): 1.3806822
• Log P: 1.3806984
• 摩尔折射率: 98.8921 cm^3
• 极化性: 31.938223 Å^3
• 极化表面积: 84.73 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: 2
• Log P: 1.59
• LOG S: -2.91
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5