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

• ChemBase编号: 403398
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: n12c(nnc1CCN(CC2)CCC(c1oc(cc1)C)C)CNC(=O)c1ncccc1
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCn2c(CC1)nnc2CNC(=O)c1ccccn1)C
• InChI: InChI=1S/C22H28N6O2/c1-16(19-7-6-17(2)30-19)8-11-27-12-9-20-25-26-21(28(20)14-13-27)15-24-22(29)18-5-3-4-10-23-18/h3-7,10,16H,8-9,11-15H2,1-2H3,(H,24,29)
• InChIKey: JMRZWNUUYJBBMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.421074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4546968
• LogD (pH = 7.4): 0.3194249
• Log P: 1.1647613
• 摩尔折射率: 116.2464 cm^3
• 极化性: 43.174744 Å^3
• 极化表面积: 89.08 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: 7
• 质子供体: 1
• Log P: 1.67
• LOG S: -4.88
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7