N-[3-(pyridin-2-yl)propyl]-6-({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}amino)pyridine-3-carboxamide

• ChemBase编号: 446918
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n12c(nnc1CCC2)CNc1ncc(C(=O)NCCCc2ncccc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1nnc2n1CCC2)NCCCc1ccccn1
• InChI: InChI=1S/C20H23N7O/c28-20(22-11-3-6-16-5-1-2-10-21-16)15-8-9-17(23-13-15)24-14-19-26-25-18-7-4-12-27(18)19/h1-2,5,8-10,13H,3-4,6-7,11-12,14H2,(H,22,28)(H,23,24)
• InChIKey: RIYPGRPDICLSQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(pyridin-2-yl)propyl]-6-({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}amino)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(pyridin-2-yl)propyl]-6-({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}amino)pyridine-3-carboxamide
• 别名: 6-[(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)amino]-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• 极化性: 39.644485 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.626515
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.14264865
• LogD (pH = 7.4): 0.30125642
• Log P: 0.30353358
• 摩尔折射率: 109.1147 cm^3

Provided by Chembridge

• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 0.91
• LOG S: -1.43