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

• ChemBase编号: 460517
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)OC)C)CC2)C(NC(=O)C1CC1)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CC1)C
• InChI: InChI=1S/C21H29N5O2/c1-14-12-16(4-7-18(14)28-3)13-25-9-8-19-23-24-20(26(19)11-10-25)15(2)22-21(27)17-5-6-17/h4,7,12,15,17H,5-6,8-11,13H2,1-3H3,(H,22,27)
• InChIKey: RJTDXLSMYDUNGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.95573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7583119
• LogD (pH = 7.4): 0.99731493
• Log P: 1.6446164
• 摩尔折射率: 109.9801 cm^3
• 极化性: 41.516453 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -3.62
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5