3-(3-{3-[6-(dimethylamino)pyridazin-3-yl]phenyl}-1H-pyrazol-1-yl)propan-1-ol

• ChemBase编号: 536848
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(ccn1CCCO)c1cc(c2nnc(N(C)C)cc2)ccc1
• Canonical SMILES: OCCCn1ccc(n1)c1cccc(c1)c1ccc(nn1)N(C)C
• InChI: InChI=1S/C18H21N5O/c1-22(2)18-8-7-16(19-20-18)14-5-3-6-15(13-14)17-9-11-23(21-17)10-4-12-24/h3,5-9,11,13,24H,4,10,12H2,1-2H3
• InChIKey: ATFOIXBTFWFWEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{3-[6-(dimethylamino)pyridazin-3-yl]phenyl}-1H-pyrazol-1-yl)propan-1-ol
• IUPAC传统名: 3-(3-{3-[6-(dimethylamino)pyridazin-3-yl]phenyl}pyrazol-1-yl)propan-1-ol
• 别名: 3-(3-{3-[6-(dimethylamino)-3-pyridazinyl]phenyl}-1H-pyrazol-1-yl)-1-propanol

理论计算性质

JChem

• Acid pKa: 15.920108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3356085
• LogD (pH = 7.4): 2.3420908
• Log P: 2.342174
• 摩尔折射率: 108.096 cm^3
• 极化性: 38.17552 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: 2.14
• LOG S: -3.38
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6