5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 503115
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NC1CC(NC(C1)(C)C)(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C21H28N6O/c1-20(2)10-15(11-21(3,4)26-20)23-19(28)17-9-14(24-25-17)12-27-13-22-16-7-5-6-8-18(16)27/h5-9,13,15,26H,10-12H2,1-4H3,(H,23,28)(H,24,25)
• InChIKey: AIJYGEKSOHQSSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.602617
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5785172
• LogD (pH = 7.4): -0.6721379
• Log P: 0.31496516
• 摩尔折射率: 109.9162 cm^3
• 极化性: 43.02249 Å^3
• 极化表面积: 87.63 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: 4
• 质子供体: 3
• Log P: 1.72
• LOG S: -3.44
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4