N-[3-({[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide

• ChemBase编号: 746119
• 分子式: C30H31N5O2
• 平均质量: 493.59944
• 单一同位素质量: 493.24777526
• SMILES: n1n(cc(c1c1ccccc1)CNCc1cc(C(=O)N2CCCC2)cc(NC(=O)C)c1)c1ccccc1
• Canonical SMILES: CC(=O)Nc1cc(CNCc2cn(nc2c2ccccc2)c2ccccc2)cc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C30H31N5O2/c1-22(36)32-27-17-23(16-25(18-27)30(37)34-14-8-9-15-34)19-31-20-26-21-35(28-12-6-3-7-13-28)33-29(26)24-10-4-2-5-11-24/h2-7,10-13,16-18,21,31H,8-9,14-15,19-20H2,1H3,(H,32,36)
• InChIKey: KVRAEZMYZAEDPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide
• IUPAC传统名: N-[3-({[(1,3-diphenylpyrazol-4-yl)methyl]amino}methyl)-5-(pyrrolidine-1-carbonyl)phenyl]acetamide
• 别名: N-[3-({[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]amino}methyl)-5-(1-pyrrolidinylcarbonyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.915451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8858874
• LogD (pH = 7.4): 3.6187224
• Log P: 4.316462
• 摩尔折射率: 148.3203 cm^3
• 极化性: 57.546837 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.1
• LOG S: -6.58
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8