N-(1-{7-[(3-ethoxy-2-hydroxyphenyl)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: 750245
• 分子式: C25H32N6O3
• 平均质量: 464.55998
• 单一同位素质量: 464.25358891
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(OCC)ccc1)O)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: CCOc1cccc(c1O)CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1ccccn1
• InChI: InChI=1S/C25H32N6O3/c1-4-34-20-10-7-8-18(23(20)32)16-30-13-11-21-28-29-24(31(21)15-14-30)22(17(2)3)27-25(33)19-9-5-6-12-26-19/h5-10,12,17,22,32H,4,11,13-16H2,1-3H3,(H,27,33)
• InChIKey: OTRLYJDHJSHVCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(3-ethoxy-2-hydroxyphenyl)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-[(3-ethoxy-2-hydroxyphenyl)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-(3-ethoxy-2-hydroxybenzyl)-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: 9.312948
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.45369655
• LogD (pH = 7.4): 1.2990378
• Log P: 1.9692595
• 摩尔折射率: 131.4064 cm^3
• 极化性: 49.577774 Å^3
• 极化表面积: 105.4 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: 8
• 质子供体: 2
• Log P: 1.77
• LOG S: -4.37
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5