3-methyl-2-(3-{1-[3-(pyridin-3-yl)propyl]-1H-pyrazol-3-yl}phenyl)pyridine

• ChemBase编号: 820215
• 分子式: C23H22N4
• 平均质量: 354.44758
• 单一同位素质量: 354.18444672
• SMILES: n1c(ccn1CCCc1cnccc1)c1cc(c2ncccc2C)ccc1
• Canonical SMILES: Cc1cccnc1c1cccc(c1)c1ccn(n1)CCCc1cccnc1
• InChI: InChI=1S/C23H22N4/c1-18-6-3-13-25-23(18)21-10-2-9-20(16-21)22-11-15-27(26-22)14-5-8-19-7-4-12-24-17-19/h2-4,6-7,9-13,15-17H,5,8,14H2,1H3
• InChIKey: PMXYXYGYBQWPJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-(3-{1-[3-(pyridin-3-yl)propyl]-1H-pyrazol-3-yl}phenyl)pyridine
• IUPAC传统名: 3-methyl-2-(3-{1-[3-(pyridin-3-yl)propyl]pyrazol-3-yl}phenyl)pyridine
• 别名: 3-methyl-2-(3-{1-[3-(3-pyridinyl)propyl]-1H-pyrazol-3-yl}phenyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6364455
• LogD (pH = 7.4): 4.9963307
• Log P: 5.003037
• 摩尔折射率: 119.1858 cm^3
• 极化性: 44.123936 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.01
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 6