2-methyl-5-(3-{[4-phenyl-5-(propan-2-yl)-1H-imidazol-1-yl]methyl}pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 573060
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(c(c(nc1)c1ccccc1)C(C)C)CC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CC(c1n(cnc1c1ccccc1)CC1CCN(C1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C22H27N5O/c1-16(2)22-21(18-7-5-4-6-8-18)23-15-27(22)14-17-9-10-26(13-17)19-11-20(28)25(3)24-12-19/h4-8,11-12,15-17H,9-10,13-14H2,1-3H3
• InChIKey: OBPZHIPCDYSDLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-{[4-phenyl-5-(propan-2-yl)-1H-imidazol-1-yl]methyl}pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{3-[(5-isopropyl-4-phenylimidazol-1-yl)methyl]pyrrolidin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{3-[(5-isopropyl-4-phenyl-1H-imidazol-1-yl)methyl]pyrrolidin-1-yl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.105903
• LogD (pH = 7.4): 2.6739364
• Log P: 2.695136
• 摩尔折射率: 112.952 cm^3
• 极化性: 43.255703 Å^3
• 极化表面积: 53.73 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: 0
• Log P: 2.88
• LOG S: -4.42
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5