N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 453115
• 分子式: C27H32N4O
• 平均质量: 428.56918
• 单一同位素质量: 428.25761166
• SMILES: n1(nc(c(c1C)CC(=O)NC1CN(C2Cc3c(C2)cccc3)CCC1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H32N4O/c1-19-26(20(2)31(29-19)24-12-4-3-5-13-24)17-27(32)28-23-11-8-14-30(18-23)25-15-21-9-6-7-10-22(21)16-25/h3-7,9-10,12-13,23,25H,8,11,14-18H2,1-2H3,(H,28,32)
• InChIKey: PQHBGNOYRJKECW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.7002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99616265
• LogD (pH = 7.4): 2.6938407
• Log P: 4.0414767
• 摩尔折射率: 129.7651 cm^3
• 极化性: 50.090702 Å^3
• 极化表面积: 50.16 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: 4.08
• LOG S: -6.54
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5