3-methyl-4-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-yl}-1-phenyl-1H-pyrazol-5-amine

• ChemBase编号: 661838
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c(n(nc1C)c1ccccc1)N)c1cn(nc1)CCN1CCOCC1
• Canonical SMILES: Cc1nn(c(c1c1cnn(c1)CCN1CCOCC1)N)c1ccccc1
• InChI: InChI=1S/C19H24N6O/c1-15-18(19(20)25(22-15)17-5-3-2-4-6-17)16-13-21-24(14-16)8-7-23-9-11-26-12-10-23/h2-6,13-14H,7-12,20H2,1H3
• InChIKey: MRNGYQUPWLJSHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-4-yl}-1-phenyl-1H-pyrazol-5-amine
• IUPAC传统名: 5-methyl-4-{1-[2-(morpholin-4-yl)ethyl]pyrazol-4-yl}-2-phenylpyrazol-3-amine
• 别名: 3-methyl-1'-(2-morpholin-4-ylethyl)-1-phenyl-1H,1'H-4,4'-bipyrazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15298173
• LogD (pH = 7.4): 1.1906124
• Log P: 1.3260291
• 摩尔折射率: 114.0981 cm^3
• 极化性: 40.53797 Å^3
• 极化表面积: 74.13 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.32
• 极化表面积: 74.13 Å^2
• 可自由旋转的化学键: 5