2-(1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)pyridine

• ChemBase编号: 433012
• 分子式: C26H26N4O
• 平均质量: 410.51084
• 单一同位素质量: 410.21066147
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1C(c2ncccc2)CCC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)Oc1ccccc1)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C26H26N4O/c1-29-18-21(19-30-17-7-11-25(30)24-10-5-6-16-27-24)26(28-29)20-12-14-23(15-13-20)31-22-8-3-2-4-9-22/h2-6,8-10,12-16,18,25H,7,11,17,19H2,1H3
• InChIKey: KTZPAYLQYSLLTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}pyrrolidin-2-yl)pyridine
• 别名: 2-(1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8305552
• LogD (pH = 7.4): 4.554808
• Log P: 5.081892
• 摩尔折射率: 133.7289 cm^3
• 极化性: 48.943077 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 4.88
• LOG S: -4.33
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6