N-(1-{7-[(4-methoxyphenyl)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: 723799
• 分子式: C25H32N6O2
• 平均质量: 448.56058
• 单一同位素质量: 448.25867429
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(cc1)OC)C(NC(=O)c1cnccc1)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cccnc1)CC(C)C
• InChI: InChI=1S/C25H32N6O2/c1-18(2)15-22(27-25(32)20-5-4-11-26-16-20)24-29-28-23-10-12-30(13-14-31(23)24)17-19-6-8-21(33-3)9-7-19/h4-9,11,16,18,22H,10,12-15,17H2,1-3H3,(H,27,32)
• InChIKey: HYROXLPAZRQKBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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-(4-methoxybenzyl)-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: 13.786887
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.19440182
• LogD (pH = 7.4): 1.5703908
• Log P: 2.242011
• 摩尔折射率: 129.7269 cm^3
• 极化性: 48.95546 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 2.21
• LOG S: -4.25
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6