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

• ChemBase编号: 430679
• 分子式: C24H30N6O3
• 平均质量: 450.5334
• 单一同位素质量: 450.23793885
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(cc1)O)OC)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: COc1cc(O)ccc1CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1ccccn1
• InChI: InChI=1S/C24H30N6O3/c1-16(2)22(26-24(32)19-6-4-5-10-25-19)23-28-27-21-9-11-29(12-13-30(21)23)15-17-7-8-18(31)14-20(17)33-3/h4-8,10,14,16,22,31H,9,11-13,15H2,1-3H3,(H,26,32)
• InChIKey: PYAFLZCLSNQTJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.448906
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.049128138
• LogD (pH = 7.4): 1.6455561
• Log P: 1.9576811
• 摩尔折射率: 126.6578 cm^3
• 极化性: 47.738617 Å^3
• 极化表面积: 105.4 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: 8
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.87
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5