3-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

• ChemBase编号: 459262
• 分子式: C16H20ClN7O
• 平均质量: 361.8293
• 单一同位素质量: 361.14178598
• SMILES: c12nn(nc1cccc2NC(=O)NCCCn1nc(c(c1C)Cl)C)C
• Canonical SMILES: O=C(Nc1cccc2c1nn(n2)C)NCCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C16H20ClN7O/c1-10-14(17)11(2)24(20-10)9-5-8-18-16(25)19-12-6-4-7-13-15(12)22-23(3)21-13/h4,6-7H,5,8-9H2,1-3H3,(H2,18,19,25)
• InChIKey: SKQVHCAZCIZIFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea
• IUPAC传统名: 3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-(2-methyl-1,2,3-benzotriazol-4-yl)urea
• 别名: N-[3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N'-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.507581
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8383925
• LogD (pH = 7.4): 1.8389018
• Log P: 1.8389409
• 摩尔折射率: 120.4364 cm^3
• 极化性: 37.078907 Å^3
• 极化表面积: 89.66 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: 2.79
• LOG S: -4.22
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5