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}-3-methylbutyl)pyridine-3-carboxamide

• ChemBase编号: 775285
• 分子式: C26H34N6O3
• 平均质量: 478.58656
• 单一同位素质量: 478.26923898
• SMILES: c1(n2c(nn1)CCN(Cc1c(c(OCC)ccc1)O)CC2)C(NC(=O)c1cnccc1)CC(C)C
• Canonical SMILES: CCOc1cccc(c1O)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cccnc1)CC(C)C
• InChI: InChI=1S/C26H34N6O3/c1-4-35-22-9-5-7-20(24(22)33)17-31-12-10-23-29-30-25(32(23)14-13-31)21(15-18(2)3)28-26(34)19-8-6-11-27-16-19/h5-9,11,16,18,21,33H,4,10,12-15,17H2,1-3H3,(H,28,34)
• InChIKey: ADROICAFJKINQH-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}-3-methylbutyl)pyridine-3-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}-3-methylbutyl)pyridine-3-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]-3-methylbutyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 9.313559
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.47813538
• LogD (pH = 7.4): 1.2795634
• Log P: 1.9502267
• 摩尔折射率: 136.4564 cm^3
• 极化性: 51.4113 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.95
• LOG S: -4.54
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 6