3-(pyrrolidin-3-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}benzamide

• ChemBase编号: 740172
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n12c(nnc1CCCC2)CNC(=O)c1cc(C2CNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CNCC1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C18H23N5O/c24-18(14-5-3-4-13(10-14)15-7-8-19-11-15)20-12-17-22-21-16-6-1-2-9-23(16)17/h3-5,10,15,19H,1-2,6-9,11-12H2,(H,20,24)
• InChIKey: DHEJXGVALQBSSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyrrolidin-3-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}benzamide
• IUPAC传统名: 3-(pyrrolidin-3-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}benzamide
• 别名: 3-(3-pyrrolidinyl)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.848539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.716118
• LogD (pH = 7.4): -2.51615
• Log P: 0.52304244
• 摩尔折射率: 94.7204 cm^3
• 极化性: 35.09574 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.15
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4