4-chloro-N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 679866
• 分子式: C17H20ClN5O
• 平均质量: 345.8266
• 单一同位素质量: 345.13563797
• SMILES: c1(n(ncc1Cl)C)C(=O)NCCCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: O=C(c1c(Cl)cnn1C)NCCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C17H20ClN5O/c1-10-6-7-13-15(11(10)2)22-14(21-13)5-4-8-19-17(24)16-12(18)9-20-23(16)3/h6-7,9H,4-5,8H2,1-3H3,(H,19,24)(H,21,22)
• InChIKey: FLNFDCYELHRHRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2-methylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.533131
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9719259
• LogD (pH = 7.4): 2.6135633
• Log P: 2.6358826
• 摩尔折射率: 106.0057 cm^3
• 极化性: 36.612286 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.34
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5