3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-(3-methylcinnolin-5-yl)urea

• ChemBase编号: 579470
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1c2c(nnc(c2)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc2c1cc(C)nn2)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C17H21N7O/c1-11-10-14-15(6-4-7-16(14)22-21-11)20-17(25)18-8-5-9-24-13(3)19-12(2)23-24/h4,6-7,10H,5,8-9H2,1-3H3,(H2,18,20,25)
• InChIKey: BZHZRESWGCGTHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.673728
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.77162397
• LogD (pH = 7.4): 0.77542317
• Log P: 0.775474
• 摩尔折射率: 108.9675 cm^3
• 极化性: 36.565823 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.18
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5