N-[1-(7-{[3-(2-hydroxyethoxy)phenyl]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: 547887
• 分子式: C26H34N6O3
• 平均质量: 478.58656
• 单一同位素质量: 478.26923898
• SMILES: c1(n2c(nn1)CCN(Cc1cc(OCCO)ccc1)CC2)C(NC(=O)c1cnccc1)CC(C)C
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cccnc1)CC(C)C
• InChI: InChI=1S/C26H34N6O3/c1-19(2)15-23(28-26(34)21-6-4-9-27-17-21)25-30-29-24-8-10-31(11-12-32(24)25)18-20-5-3-7-22(16-20)35-14-13-33/h3-7,9,16-17,19,23,33H,8,10-15,18H2,1-2H3,(H,28,34)
• InChIKey: FHCYEOJIXKUSCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[3-(2-hydroxyethoxy)phenyl]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-(2-hydroxyethoxy)phenyl]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-(2-hydroxyethoxy)benzyl]-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: 13.766367
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.84051377
• LogD (pH = 7.4): 0.91759646
• Log P: 1.551909
• 摩尔折射率: 136.0192 cm^3
• 极化性: 51.424995 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.34
• LOG S: -4.41
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 9