({4-methoxy-3-[3-(1H-pyrazol-3-yl)phenyl]phenyl}methyl)(1-methoxypropan-2-yl)amine

• ChemBase编号: 512526
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: n1c(c2cc(c3c(ccc(c3)CNC(COC)C)OC)ccc2)cc[nH]1
• Canonical SMILES: COCC(NCc1ccc(c(c1)c1cccc(c1)c1n[nH]cc1)OC)C
• InChI: InChI=1S/C21H25N3O2/c1-15(14-25-2)22-13-16-7-8-21(26-3)19(11-16)17-5-4-6-18(12-17)20-9-10-23-24-20/h4-12,15,22H,13-14H2,1-3H3,(H,23,24)
• InChIKey: LFNDKQPQPZEVLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-methoxy-3-[3-(1H-pyrazol-3-yl)phenyl]phenyl}methyl)(1-methoxypropan-2-yl)amine
• IUPAC传统名: ({4-methoxy-3-[3-(1H-pyrazol-3-yl)phenyl]phenyl}methyl)(1-methoxypropan-2-yl)amine
• 别名: (2-methoxy-1-methylethyl){[6-methoxy-3'-(1H-pyrazol-3-yl)-3-biphenylyl]methyl}amine

理论计算性质

JChem

• Acid pKa: 14.80998
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.60722023
• LogD (pH = 7.4): 1.9051597
• Log P: 3.728008
• 摩尔折射率: 104.8193 cm^3
• 极化性: 43.074173 Å^3
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.29
• LOG S: -3.57
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 8