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

• ChemBase编号: 790898
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C21H22N6O/c1-14(10-16-6-5-9-22-12-16)23-21(28)19-11-17(25-26-19)13-27-15(2)24-18-7-3-4-8-20(18)27/h3-9,11-12,14H,10,13H2,1-2H3,(H,23,28)(H,25,26)
• InChIKey: CCMQIAWIJRIFNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.605269
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4833648
• LogD (pH = 7.4): 2.179897
• Log P: 2.2271066
• 摩尔折射率: 107.716 cm^3
• 极化性: 41.629623 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -1.36
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6