[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]({5-[1-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-pyrazol-3-yl]furan-2-yl}methyl)amine

• ChemBase编号: 691719
• 分子式: C21H22N8O
• 平均质量: 402.45238
• 单一同位素质量: 402.19165736
• SMILES: c12n(cc(n1)Cn1nc(c3oc(cc3)CNCc3nnc([nH]3)C)cc1)cccc2C
• Canonical SMILES: Cc1nnc([nH]1)CNCc1ccc(o1)c1ccn(n1)Cc1nc2n(c1)cccc2C
• InChI: InChI=1S/C21H22N8O/c1-14-4-3-8-28-12-16(24-21(14)28)13-29-9-7-18(27-29)19-6-5-17(30-19)10-22-11-20-23-15(2)25-26-20/h3-9,12,22H,10-11,13H2,1-2H3,(H,23,25,26)
• InChIKey: WQCQSWZPXNUXFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methyl-4H-1,2,4-triazol-3-yl)methyl]({5-[1-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-pyrazol-3-yl]furan-2-yl}methyl)amine
• IUPAC传统名: [(5-methyl-4H-1,2,4-triazol-3-yl)methyl]({5-[1-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyrazol-3-yl]furan-2-yl}methyl)amine
• 别名: 1-(5-{1-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1H-pyrazol-3-yl}-2-furyl)-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 10.343795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4959096
• LogD (pH = 7.4): 0.86805075
• Log P: 0.9202308
• 摩尔折射率: 125.8033 cm^3
• 极化性: 43.538177 Å^3
• 极化表面积: 101.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.71
• 极化表面积: 101.86 Å^2
• 可自由旋转的化学键: 7