N-(1-{7-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-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: 337616
• 分子式: C25H36N6O2
• 平均质量: 452.59234
• 单一同位素质量: 452.28997442
• SMILES: c1(n2c(nn1)CCN(CC2)C/C=C/c1c(OC)cccc1)C(NC(=O)C1CCN(CC1)C)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CCN(CC1)C)C
• InChI: InChI=1S/C25H36N6O2/c1-19(26-25(32)21-10-14-29(2)15-11-21)24-28-27-23-12-16-30(17-18-31(23)24)13-6-8-20-7-4-5-9-22(20)33-3/h4-9,19,21H,10-18H2,1-3H3,(H,26,32)/b8-6+
• InChIKey: APMJMNLXIXZVAW-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-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-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-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-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-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: 13.176646
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.382478
• LogD (pH = 7.4): -0.2781502
• Log P: 1.4479403
• 摩尔折射率: 133.5846 cm^3
• 极化性: 50.316475 Å^3
• 极化表面积: 75.52 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: 7
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.35
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6