N-(1-{1-[4-(dimethylamino)benzoyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 345965
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(N(C)C)cc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H27N5O2/c1-24(2)17-7-5-16(6-8-17)21(28)25-13-10-18(11-14-25)26-19(9-12-22-26)23-20(27)15-3-4-15/h5-9,12,15,18H,3-4,10-11,13-14H2,1-2H3,(H,23,27)
• InChIKey: LWICITLKLWSOSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[4-(dimethylamino)benzoyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[4-(dimethylamino)benzoyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-(1-{1-[4-(dimethylamino)benzoyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7197576
• LogD (pH = 7.4): 1.7237705
• Log P: 1.7238222
• 摩尔折射率: 121.2983 cm^3
• 极化性: 40.71052 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 0.99
• LOG S: -6.45
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4