4-(2-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1H-imidazol-2-yl}-2-methylpropyl)morpholine

• ChemBase编号: 315998
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(n(C(Cn2nc(cc2C)C)C)ccn1)C(CN1CCOCC1)(C)C
• Canonical SMILES: Cc1nn(c(c1)C)CC(n1ccnc1C(CN1CCOCC1)(C)C)C
• InChI: InChI=1S/C19H31N5O/c1-15-12-16(2)24(21-15)13-17(3)23-7-6-20-18(23)19(4,5)14-22-8-10-25-11-9-22/h6-7,12,17H,8-11,13-14H2,1-5H3
• InChIKey: AHVXSYDRSBSGAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1H-imidazol-2-yl}-2-methylpropyl)morpholine
• IUPAC传统名: 4-(2-{1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]imidazol-2-yl}-2-methylpropyl)morpholine
• 别名: 4-(2-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-1H-imidazol-2-yl}-2-methylpropyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.534353
• LogD (pH = 7.4): 2.010256
• Log P: 2.1876154
• 摩尔折射率: 111.781 cm^3
• 极化性: 38.57501 Å^3
• 极化表面积: 48.11 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: 0
• Log P: 1.85
• LOG S: -2.29
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 6