2-{3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}-3-(pyrrolidine-1-carbonyl)pyridine

• ChemBase编号: 637671
• 分子式: C25H23N5O
• 平均质量: 409.48302
• 单一同位素质量: 409.19026038
• SMILES: c1(C(=O)N2CCCC2)c(c2cc(c3nn(cc3)Cc3cnccc3)ccc2)nccc1
• Canonical SMILES: O=C(c1cccnc1c1cccc(c1)c1ccn(n1)Cc1cccnc1)N1CCCC1
• InChI: InChI=1S/C25H23N5O/c31-25(29-13-1-2-14-29)22-9-5-12-27-24(22)21-8-3-7-20(16-21)23-10-15-30(28-23)18-19-6-4-11-26-17-19/h3-12,15-17H,1-2,13-14,18H2
• InChIKey: MCTXKJZZWNRKCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}-3-(pyrrolidine-1-carbonyl)pyridine
• IUPAC传统名: 2-{3-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl}-3-(pyrrolidine-1-carbonyl)pyridine
• 别名: 2-{3-[1-(3-pyridinylmethyl)-1H-pyrazol-3-yl]phenyl}-3-(1-pyrrolidinylcarbonyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.31461
• LogD (pH = 7.4): 3.4579186
• Log P: 3.4601755
• 摩尔折射率: 131.2014 cm^3
• 极化性: 48.126102 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 2.72
• LOG S: -3.21
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5