N-(2-{7-[3-(5-methylfuran-2-yl)butyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide

• ChemBase编号: 404963
• 分子式: C23H30N6O2
• 平均质量: 422.5233
• 单一同位素质量: 422.24302423
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(CC2)CCC(c1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCn2c(CC1)nnc2CCNC(=O)c1cccnc1)C
• InChI: InChI=1S/C23H30N6O2/c1-17(20-6-5-18(2)31-20)8-12-28-13-9-22-27-26-21(29(22)15-14-28)7-11-25-23(30)19-4-3-10-24-16-19/h3-6,10,16-17H,7-9,11-15H2,1-2H3,(H,25,30)
• InChIKey: HIZKWWSOKIZBNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[3-(5-methylfuran-2-yl)butyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{7-[3-(5-methylfuran-2-yl)butyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)pyridine-3-carboxamide
• 别名: N-(2-{7-[3-(5-methyl-2-furyl)butyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.841567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.636482
• LogD (pH = 7.4): 0.14279622
• Log P: 1.0159237
• 摩尔折射率: 121.3178 cm^3
• 极化性: 45.008183 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.07
• LOG S: -5.16
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 8