N-({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}methyl)-1-methylpiperidine-3-carboxamide

• ChemBase编号: 565764
• 分子式: C24H34N6O2
• 平均质量: 438.56576
• 单一同位素质量: 438.27432436
• SMILES: n12c(nnc1CCN(CC2)C/C=C/c1c(OC)cccc1)CNC(=O)C1CN(CCC1)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCc2n(CC1)c(nn2)CNC(=O)C1CCCN(C1)C
• InChI: InChI=1S/C24H34N6O2/c1-28-12-5-9-20(18-28)24(31)25-17-23-27-26-22-11-14-29(15-16-30(22)23)13-6-8-19-7-3-4-10-21(19)32-2/h3-4,6-8,10,20H,5,9,11-18H2,1-2H3,(H,25,31)/b8-6+
• InChIKey: FAPVEGGLRXKIHW-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: N-({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}methyl)-1-methylpiperidine-3-carboxamide
• IUPAC传统名: N-({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}methyl)-1-methylpiperidine-3-carboxamide
• 别名: N-({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}methyl)-1-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.462138
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9461043
• LogD (pH = 7.4): -0.9314873
• Log P: 1.0350835
• 摩尔折射率: 128.9367 cm^3
• 极化性: 48.4754 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: 0.89
• LOG S: -2.82
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6