N-{2-methyl-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]propyl}furan-3-carboxamide

• ChemBase编号: 474688
• 分子式: C29H34N6O2
• 平均质量: 498.61926
• 单一同位素质量: 498.27432436
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: CN(c1ccccc1)c1ccc(cc1)CN1CCn2c(CC1)nnc2C(C(C)C)NC(=O)c1ccoc1
• InChI: InChI=1S/C29H34N6O2/c1-21(2)27(30-29(36)23-14-18-37-20-23)28-32-31-26-13-15-34(16-17-35(26)28)19-22-9-11-25(12-10-22)33(3)24-7-5-4-6-8-24/h4-12,14,18,20-21,27H,13,15-17,19H2,1-3H3,(H,30,36)
• InChIKey: BPADUQXFWFOEIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-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]propyl}furan-3-carboxamide
• IUPAC传统名: N-{2-methyl-1-[7-({4-[methyl(phenyl)amino]phenyl}methyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl}furan-3-carboxamide
• 别名: N-[2-methyl-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)propyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 13.993315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5893646
• LogD (pH = 7.4): 3.3535366
• Log P: 4.054587
• 摩尔折射率: 146.6389 cm^3
• 极化性: 54.9319 Å^3
• 极化表面积: 79.43 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: 3.63
• LOG S: -6.0
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 7