N-(1-{1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 387924
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(n(ncc1)C1CCN(Cc2nc3c([nH]2)c(c(cc3)C)C)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C22H28N6O/c1-14-3-6-18-21(15(14)2)25-19(24-18)13-27-11-8-17(9-12-27)28-20(7-10-23-28)26-22(29)16-4-5-16/h3,6-7,10,16-17H,4-5,8-9,11-13H2,1-2H3,(H,24,25)(H,26,29)
• InChIKey: RBAIHNOUXUSZNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-(1-{1-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.056087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0366932
• LogD (pH = 7.4): 2.4600904
• Log P: 2.64545
• 摩尔折射率: 124.8605 cm^3
• 极化性: 44.175285 Å^3
• 极化表面积: 78.84 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: 2.97
• LOG S: -4.6
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5