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

• ChemBase编号: 617775
• 分子式: C19H16ClN5O
• 平均质量: 365.81624
• 单一同位素质量: 365.10433784
• SMILES: c1(C(=O)N(Cc2nc3c([nH]2)ccc(c3)Cl)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)c1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C19H16ClN5O/c1-25(11-17-22-15-8-7-13(20)9-16(15)23-17)19(26)14-10-21-24-18(14)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,21,24)(H,22,23)
• InChIKey: VHHKJQFKIPSTBZ-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-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-3-phenyl-1H-pyrazole-4-carboxamide
• 别名: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-3-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.688112
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2164764
• LogD (pH = 7.4): 3.2951114
• Log P: 3.2964404
• 摩尔折射率: 101.0363 cm^3
• 极化性: 40.386993 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.95
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4