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

• ChemBase编号: 846303
• 分子式: C24H32N6O2
• 平均质量: 436.54988
• 单一同位素质量: 436.25867429
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCn2c(nc3c2cccc3)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C24H32N6O2/c1-17-26-19-7-5-6-8-20(19)29(17)16-12-22(31)28-14-10-18(11-15-28)30-21(9-13-25-30)27-23(32)24(2,3)4/h5-9,13,18H,10-12,14-16H2,1-4H3,(H,27,32)
• InChIKey: GCIKEXSJQLINDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3784485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6444113
• LogD (pH = 7.4): 2.3022807
• Log P: 2.3259306
• 摩尔折射率: 134.9486 cm^3
• 极化性: 48.424603 Å^3
• 极化表面积: 85.05 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: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -6.31
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6