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

• ChemBase编号: 454371
• 分子式: C25H38N6O
• 平均质量: 438.60882
• 单一同位素质量: 438.31070987
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(CC(C)C)cc1)CNC(=O)C1CN(CCC1)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNC(=O)C1CCCN(C1)C)C
• InChI: InChI=1S/C25H38N6O/c1-19(2)15-20-6-8-21(9-7-20)17-30-12-10-23-27-28-24(31(23)14-13-30)16-26-25(32)22-5-4-11-29(3)18-22/h6-9,19,22H,4-5,10-18H2,1-3H3,(H,26,32)
• InChIKey: XEJZIHAKVNGYNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(7-{[4-(2-methylpropyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[(7-{[4-(2-methylpropyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]piperidine-3-carboxamide
• 别名: N-{[7-(4-isobutylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-1-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.455662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5126889
• LogD (pH = 7.4): -0.22521661
• Log P: 2.2724168
• 摩尔折射率: 130.9467 cm^3
• 极化性: 49.727615 Å^3
• 极化表面积: 66.29 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: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.25
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6