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

• ChemBase编号: 603229
• 分子式: C16H18ClN5O
• 平均质量: 331.80002
• 单一同位素质量: 331.1199879
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)ccc(c3)Cl)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• InChI: InChI=1S/C16H18ClN5O/c1-3-4-11-8-14(21-20-11)16(23)22(2)9-15-18-12-6-5-10(17)7-13(12)19-15/h5-8H,3-4,9H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: ZZFNBROOVYICGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.754471
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.379764
• LogD (pH = 7.4): 2.4568624
• Log P: 2.4598405
• 摩尔折射率: 89.969 cm^3
• 极化性: 34.884487 Å^3
• 极化表面积: 77.67 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: 3.07
• LOG S: -4.24
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5