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

• ChemBase编号: 336340
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NC(CCn1nccc1)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)CCn1cccn1
• InChI: InChI=1S/C20H23N7O/c1-14(8-11-26-10-5-9-21-26)22-20(28)18-12-16(24-25-18)13-27-15(2)23-17-6-3-4-7-19(17)27/h3-7,9-10,12,14H,8,11,13H2,1-2H3,(H,22,28)(H,24,25)
• InChIKey: PZTOBUGCOFIGMQ-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-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[4-(pyrazol-1-yl)butan-2-yl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.606483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0678436
• LogD (pH = 7.4): 1.6752684
• Log P: 1.7211854
• 摩尔折射率: 118.3631 cm^3
• 极化性: 41.17671 Å^3
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.23
• LOG S: -5.91
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 7