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

• ChemBase编号: 410433
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(CC2)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCC1)C
• InChI: InChI=1S/C23H33N5O2/c1-17(2)30-20-8-6-18(7-9-20)16-27-13-11-22-26-25-21(28(22)15-14-27)10-12-24-23(29)19-4-3-5-19/h6-9,17,19H,3-5,10-16H2,1-2H3,(H,24,29)
• InChIKey: QIEPGBVMTPIBFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-{[4-(propan-2-yloxy)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-[(4-isopropoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclobutanecarboxamide
• 别名: N-{2-[7-(4-isopropoxybenzyl)-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: 15.456806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46991014
• LogD (pH = 7.4): 1.296711
• Log P: 2.0173953
• 摩尔折射率: 118.9128 cm^3
• 极化性: 45.27233 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.76
• LOG S: -4.34
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7