4-methyl-N-{2-[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}benzamide

• ChemBase编号: 522776
• 分子式: C30H34N6O
• 平均质量: 494.63056
• 单一同位素质量: 494.27940974
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)N(c1ccccc1)C
• InChI: InChI=1S/C30H34N6O/c1-23-8-12-25(13-9-23)30(37)31-18-16-28-32-33-29-17-19-35(20-21-36(28)29)22-24-10-14-27(15-11-24)34(2)26-6-4-3-5-7-26/h3-15H,16-22H2,1-2H3,(H,31,37)
• InChIKey: XDLIYLXHUGNROJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.237908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6842512
• LogD (pH = 7.4): 3.454265
• Log P: 4.208516
• 摩尔折射率: 150.3766 cm^3
• 极化性: 56.157482 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -7.49
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8