3-{methyl[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]amino}-1-phenylpropan-1-ol

• ChemBase编号: 760674
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c2nnc(N(CCC(c3ccccc3)O)C)cc2)n(ccn1)C
• Canonical SMILES: CN(c1ccc(nn1)c1nccn1C)CCC(c1ccccc1)O
• InChI: InChI=1S/C18H21N5O/c1-22(12-10-16(24)14-6-4-3-5-7-14)17-9-8-15(20-21-17)18-19-11-13-23(18)2/h3-9,11,13,16,24H,10,12H2,1-2H3
• InChIKey: NGPWEFHEMGBWNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]amino}-1-phenylpropan-1-ol
• IUPAC传统名: 3-{methyl[6-(1-methylimidazol-2-yl)pyridazin-3-yl]amino}-1-phenylpropan-1-ol
• 别名: 3-{methyl[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]amino}-1-phenylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.442724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.146223
• LogD (pH = 7.4): 2.148204
• Log P: 2.1482294
• 摩尔折射率: 106.5281 cm^3
• 极化性: 36.109505 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.17
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6