1,5-dimethyl-4-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 331740
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(Cc1c(C)n(n(c1=O)c1ccccc1)C)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H27N5O/c1-15-18(21(27)26(25(15)3)16-9-5-4-6-10-16)13-24(2)14-20-17-11-7-8-12-19(17)22-23-20/h4-6,9-10H,7-8,11-14H2,1-3H3,(H,22,23)
• InChIKey: FSOJGOCRZDHBOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 15.422793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96310526
• LogD (pH = 7.4): 2.2516026
• Log P: 2.3689747
• 摩尔折射率: 109.5669 cm^3
• 极化性: 40.825672 Å^3
• 极化表面积: 55.47 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: 2.48
• LOG S: -3.98
• 极化表面积: 58.85 Å^2
• 可自由旋转的化学键: 5