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

• ChemBase编号: 514029
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: c1([nH]ncc1)c1ccc(c2cc(c(cc2)OC)CNC)cc1
• Canonical SMILES: CNCc1cc(ccc1OC)c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C18H19N3O/c1-19-12-16-11-15(7-8-18(16)22-2)13-3-5-14(6-4-13)17-9-10-20-21-17/h3-11,19H,12H2,1-2H3,(H,20,21)
• InChIKey: DVNTYUZNCQAILY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-methoxy-5-[4-(1H-pyrazol-5-yl)phenyl]phenyl}methyl)(methyl)amine
• IUPAC传统名: ({2-methoxy-5-[4-(2H-pyrazol-3-yl)phenyl]phenyl}methyl)(methyl)amine
• 别名: 1-[4-methoxy-4'-(1H-pyrazol-5-yl)biphenyl-3-yl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.046704
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.19410104
• LogD (pH = 7.4): 1.1890516
• Log P: 2.8925593
• 摩尔折射率: 89.6065 cm^3
• 极化性: 36.890446 Å^3
• 极化表面积: 49.94 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: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -2.89
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 5