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

• ChemBase编号: 377122
• 分子式: C26H32N6O
• 平均质量: 444.57188
• 单一同位素质量: 444.26375967
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1)C(NC(=O)C1CC1)C
• Canonical SMILES: CN(c1ccccc1)c1ccc(cc1)CN1CCn2c(CC1)nnc2C(NC(=O)C1CC1)C
• InChI: InChI=1S/C26H32N6O/c1-19(27-26(33)21-10-11-21)25-29-28-24-14-15-31(16-17-32(24)25)18-20-8-12-23(13-9-20)30(2)22-6-4-3-5-7-22/h3-9,12-13,19,21H,10-11,14-18H2,1-2H3,(H,27,33)
• InChIKey: DSLCARDMFCIFDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[7-({4-[methyl(phenyl)amino]phenyl}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-[methyl(phenyl)amino]phenyl}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-[methyl(phenyl)amino]benzyl}-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: 13.026458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4871886
• LogD (pH = 7.4): 2.2513678
• Log P: 2.9524682
• 摩尔折射率: 131.8586 cm^3
• 极化性: 49.801785 Å^3
• 极化表面积: 66.29 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: 2.0
• LOG S: -5.37
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7