5-(1H-1,3-benzodiazol-1-ylmethyl)-N-benzyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 728012
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NCc1ccccc1
• InChI: InChI=1S/C19H17N5O/c25-19(20-11-14-6-2-1-3-7-14)17-10-15(22-23-17)12-24-13-21-16-8-4-5-9-18(16)24/h1-10,13H,11-12H2,(H,20,25)(H,22,23)
• InChIKey: OQAHQAYAGAKKKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-benzyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-benzyl-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-benzyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.604222
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3312366
• LogD (pH = 7.4): 2.5854473
• Log P: 2.6164782
• 摩尔折射率: 96.2584 cm^3
• 极化性: 37.08752 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: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -5.44
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5