4-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}methyl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 502452
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CNC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: Cc1c(CNC2CCCN(C2)C2Cc3c(C2)cccc3)c(=O)n(n1C)c1ccccc1
• InChI: InChI=1S/C26H32N4O/c1-19-25(26(31)30(28(19)2)23-12-4-3-5-13-23)17-27-22-11-8-14-29(18-22)24-15-20-9-6-7-10-21(20)16-24/h3-7,9-10,12-13,22,24,27H,8,11,14-18H2,1-2H3
• InChIKey: LMLHALPIXTVBQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22822085
• LogD (pH = 7.4): 1.3494915
• Log P: 3.2564487
• 摩尔折射率: 126.5584 cm^3
• 极化性: 48.528896 Å^3
• 极化表面积: 38.82 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.39
• 极化表面积: 42.2 Å^2
• 可自由旋转的化学键: 5