2-[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 778640
• 分子式: C19H17ClN4O
• 平均质量: 352.81748
• 单一同位素质量: 352.10908886
• SMILES: c1(c2nc3c(n2C)cccc3)c(n(nc1C)C)Oc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Oc1n(C)nc(c1c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C19H17ClN4O/c1-12-17(18-21-15-6-4-5-7-16(15)23(18)2)19(24(3)22-12)25-14-10-8-13(20)9-11-14/h4-11H,1-3H3
• InChIKey: APXAGNBJWAAWHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]-1-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-1-methyl-1,3-benzodiazole
• 别名: 2-[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2356286
• LogD (pH = 7.4): 4.2604766
• Log P: 4.260803
• 摩尔折射率: 118.7606 cm^3
• 极化性: 39.20895 Å^3
• 极化表面积: 44.87 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: 0
• Log P: 4.2
• LOG S: -5.36
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 3