N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]acetamide

• ChemBase编号: 788097
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C22H30N6O/c1-5-28-16(4)21(15(3)26-28)24-19(29)13-27-11-9-17(10-12-27)22-23-18-8-6-7-14(2)20(18)25-22/h6-8,17H,5,9-13H2,1-4H3,(H,23,25)(H,24,29)
• InChIKey: OFAJIAGINXRWDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.41111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16077
• LogD (pH = 7.4): 2.2255914
• Log P: 2.4105008
• 摩尔折射率: 127.9318 cm^3
• 极化性: 44.74726 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: 1.9
• LOG S: -3.69
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5