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

• ChemBase编号: 374309
• 分子式: C24H36N6O
• 平均质量: 424.58224
• 单一同位素质量: 424.2950598
• SMILES: n12c(nnc1CCNC(=O)C1CN(CCC1)C)CCN(Cc1cc(cc(c1)C)C)CC2
• Canonical SMILES: CN1CCCC(C1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C24H36N6O/c1-18-13-19(2)15-20(14-18)16-29-10-7-23-27-26-22(30(23)12-11-29)6-8-25-24(31)21-5-4-9-28(3)17-21/h13-15,21H,4-12,16-17H2,1-3H3,(H,25,31)
• InChIKey: NSABDKKJEOAORU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.587602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9389493
• LogD (pH = 7.4): -0.671159
• Log P: 1.8466946
• 摩尔折射率: 126.9367 cm^3
• 极化性: 47.80961 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.53
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6