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

• ChemBase编号: 485175
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(Cc1c(C)cccc1)CC2
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc2n1CCN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C21H29N5O/c1-16-5-2-3-6-18(16)15-25-12-10-20-24-23-19(26(20)14-13-25)9-11-22-21(27)17-7-4-8-17/h2-3,5-6,17H,4,7-15H2,1H3,(H,22,27)
• InChIKey: ZNVFBYACGATEJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2-methylphenyl)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-[(2-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclobutanecarboxamide
• 别名: N-{2-[7-(2-methylbenzyl)-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: 15.471889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64092714
• LogD (pH = 7.4): 1.1311631
• Log P: 1.9151049
• 摩尔折射率: 108.3234 cm^3
• 极化性: 40.834747 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -3.71
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6