N-[2-(7-{[4-(furan-2-yl)phenyl]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: 473798
• 分子式: C26H34N6O2
• 平均质量: 462.58716
• 单一同位素质量: 462.27432436
• SMILES: n12c(nnc1CCNC(=O)C1CN(CCC1)C)CCN(CC2)Cc1ccc(c2occc2)cc1
• Canonical SMILES: CN1CCCC(C1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C26H34N6O2/c1-30-13-2-4-22(19-30)26(33)27-12-10-24-28-29-25-11-14-31(15-16-32(24)25)18-20-6-8-21(9-7-20)23-5-3-17-34-23/h3,5-9,17,22H,2,4,10-16,18-19H2,1H3,(H,27,33)
• InChIKey: UQDIKKAFGYDFSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[4-(furan-2-yl)phenyl]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-{[4-(furan-2-yl)phenyl]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-[4-(2-furyl)benzyl]-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: 15.527456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.28269
• LogD (pH = 7.4): -1.0128665
• Log P: 1.5273238
• 摩尔折射率: 134.3814 cm^3
• 极化性: 52.097084 Å^3
• 极化表面积: 79.43 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: 1.55
• LOG S: -3.83
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 7