2-(pyrrolidin-3-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)benzamide

• ChemBase编号: 623977
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n12c(nnc1CCCNC(=O)c1c(C3CNCC3)cccc1)cccc2
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C20H23N5O/c26-20(17-7-2-1-6-16(17)15-10-12-21-14-15)22-11-5-9-19-24-23-18-8-3-4-13-25(18)19/h1-4,6-8,13,15,21H,5,9-12,14H2,(H,22,26)
• InChIKey: MPZRAJXFMLREEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-3-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)benzamide
• IUPAC传统名: 2-(pyrrolidin-3-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)benzamide
• 别名: 2-(3-pyrrolidinyl)-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.182015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2997377
• LogD (pH = 7.4): -1.9356968
• Log P: 0.9351776
• 摩尔折射率: 104.2647 cm^3
• 极化性: 38.44022 Å^3
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.07
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 6