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

• ChemBase编号: 572824
• 分子式: C23H30N6O2
• 平均质量: 422.5233
• 单一同位素质量: 422.24302423
• SMILES: c1(n2c(nn1)CCN(Cc1nc(ccc1)C)CC2)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1cccc(n1)C)NC(=O)c1ccco1)C
• InChI: InChI=1S/C23H30N6O2/c1-16(2)14-19(25-23(30)20-8-5-13-31-20)22-27-26-21-9-10-28(11-12-29(21)22)15-18-7-4-6-17(3)24-18/h4-8,13,16,19H,9-12,14-15H2,1-3H3,(H,25,30)
• InChIKey: QRNPODXUUVTTFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31628513
• LogD (pH = 7.4): 1.3258438
• Log P: 1.672771
• 摩尔折射率: 119.7239 cm^3
• 极化性: 45.085403 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: 1.22
• LOG S: -4.48
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6