N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 853408
• 分子式: C13H14N6OS
• 平均质量: 302.35486
• 单一同位素质量: 302.0949801
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1n2c(nn1)CCCC2
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C13H14N6OS/c20-12(9-8-18-5-6-21-13(18)15-9)14-7-11-17-16-10-3-1-2-4-19(10)11/h5-6,8H,1-4,7H2,(H,14,20)
• InChIKey: QHQNCHHPNKHORA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): -0.009557563
• Log P: -0.009552261
• 摩尔折射率: 91.0598 cm^3
• 极化性: 28.779352 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.100299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.009967105

Provided by Chembridge

• Log P: 1.34
• LOG S: -2.55
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1