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

• ChemBase编号: 441898
• 分子式: C27H33N5O2
• 平均质量: 459.58322
• 单一同位素质量: 459.26342532
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(Cc1cc(OCc3ccccc3)ccc1)CC2
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C27H33N5O2/c33-27(23-9-5-10-23)28-14-12-25-29-30-26-13-15-31(16-17-32(25)26)19-22-8-4-11-24(18-22)34-20-21-6-2-1-3-7-21/h1-4,6-8,11,18,23H,5,9-10,12-17,19-20H2,(H,28,33)
• InChIKey: KVKZLRCQCASESE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[3-(benzyloxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]cyclobutanecarboxamide
• IUPAC传统名: N-[2-(7-{[3-(benzyloxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]cyclobutanecarboxamide
• 别名: N-(2-{7-[3-(benzyloxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.433582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5302722
• LogD (pH = 7.4): 2.291108
• Log P: 2.9684854
• 摩尔折射率: 134.358 cm^3
• 极化性: 51.178207 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.69
• LOG S: -5.48
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9