N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(piperidin-3-yl)benzamide

• ChemBase编号: 772587
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2cccc(c2)C2CCCNC2)CC1
• InChI: InChI=1S/C22H30N4O/c1-16-11-17(2)26(25-16)15-22(8-9-22)14-24-21(27)19-6-3-5-18(12-19)20-7-4-10-23-13-20/h3,5-6,11-12,20,23H,4,7-10,13-15H2,1-2H3,(H,24,27)
• InChIKey: OGQDOAQIOHQADZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-3-(piperidin-3-yl)benzamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.005961
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8601748
• LogD (pH = 7.4): -0.11503819
• Log P: 2.359002
• 摩尔折射率: 119.9332 cm^3
• 极化性: 41.492016 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.2
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6