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

• ChemBase编号: 487476
• 分子式: C22H26N6O3
• 平均质量: 422.48024
• 单一同位素质量: 422.20663872
• SMILES: n12c(nnc1CCN(Cc1c(c(OCC)ccc1)O)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C22H26N6O3/c1-2-31-18-8-5-6-16(21(18)29)15-27-11-9-19-25-26-20(28(19)13-12-27)14-24-22(30)17-7-3-4-10-23-17/h3-8,10,29H,2,9,11-15H2,1H3,(H,24,30)
• InChIKey: JRUHTQJFCPZTFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(3-ethoxy-2-hydroxyphenyl)methyl]-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-ethoxy-2-hydroxyphenyl)methyl]-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-ethoxy-2-hydroxybenzyl)-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: 9.3257065
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9448731
• LogD (pH = 7.4): -0.19631507
• Log P: 0.50194335
• 摩尔折射率: 117.9169 cm^3
• 极化性: 44.06653 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: 0.54
• LOG S: -3.75
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5