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

• ChemBase编号: 334498
• 分子式: C24H36N6O
• 平均质量: 424.58224
• 单一同位素质量: 424.2950598
• SMILES: c1(n2c(nn1)CCN(Cc1c(ccc(c1)C)C)CC2)C(NC(=O)C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1cc(C)ccc1C)C
• InChI: InChI=1S/C24H36N6O/c1-17-5-6-18(2)21(15-17)16-29-12-9-22-26-27-23(30(22)14-13-29)19(3)25-24(31)20-7-10-28(4)11-8-20/h5-6,15,19-20H,7-14,16H2,1-4H3,(H,25,31)
• InChIKey: RZRSWHGYAAEMJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1021595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5933247
• LogD (pH = 7.4): -0.19854558
• Log P: 2.0225387
• 摩尔折射率: 126.8852 cm^3
• 极化性: 47.808346 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.55
• LOG S: -3.32
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5