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

• ChemBase编号: 573113
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1n2c(nn1)CCCC2)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C16H24N6O/c1-11(2)15-17-7-9-21(15)12(3)16(23)18-10-14-20-19-13-6-4-5-8-22(13)14/h7,9,11-12H,4-6,8,10H2,1-3H3,(H,18,23)
• InChIKey: MRQIXGXPJPDTAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.866339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30553293
• LogD (pH = 7.4): 0.51291835
• Log P: 0.64555
• 摩尔折射率: 88.7933 cm^3
• 极化性: 33.194344 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 0.28
• LOG S: -3.06
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5