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

• ChemBase编号: 720520
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(C/C(=C/c1ccccc1)/C)CC2
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCC1
• InChI: InChI=1S/C23H31N5O/c1-18(16-19-6-3-2-4-7-19)17-27-13-11-22-26-25-21(28(22)15-14-27)10-12-24-23(29)20-8-5-9-20/h2-4,6-7,16,20H,5,8-15,17H2,1H3,(H,24,29)/b18-16+
• InChIKey: NOPJUSAUZFWFBD-FBMGVBCBSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-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-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclobutanecarboxamide
• 别名: N-(2-{7-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-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: 15.466428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0806293
• LogD (pH = 7.4): 1.6629906
• Log P: 2.2549603
• 摩尔折射率: 117.8828 cm^3
• 极化性: 44.431763 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -4.29
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7