N-[1-(7-{[5-(2-chlorophenyl)furan-2-yl]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: 327901
• 分子式: C26H33ClN6O2
• 平均质量: 497.03222
• 单一同位素质量: 496.23535201
• SMILES: c1(n2c(nn1)CCN(Cc1oc(c3c(Cl)cccc3)cc1)CC2)C(NC(=O)C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(o1)c1ccccc1Cl)C
• InChI: InChI=1S/C26H33ClN6O2/c1-18(28-26(34)19-9-12-31(2)13-10-19)25-30-29-24-11-14-32(15-16-33(24)25)17-20-7-8-23(35-20)21-5-3-4-6-22(21)27/h3-8,18-19H,9-17H2,1-2H3,(H,28,34)
• InChIKey: YKHWLDHRIYPFQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[5-(2-chlorophenyl)furan-2-yl]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-{[5-(2-chlorophenyl)furan-2-yl]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-{[5-(2-chlorophenyl)-2-furyl]methyl}-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: 12.896157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.361287
• LogD (pH = 7.4): 0.029877704
• Log P: 2.2272136
• 摩尔折射率: 139.0122 cm^3
• 极化性: 53.973537 Å^3
• 极化表面积: 79.43 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: 7
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.3
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 6