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

• ChemBase编号: 452365
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(c2c(C)cccc2)cc1)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1C)C(C)C
• InChI: InChI=1S/C27H35N5O/c1-5-25(33)28-26(19(2)3)27-30-29-24-14-15-31(16-17-32(24)27)18-21-10-12-22(13-11-21)23-9-7-6-8-20(23)4/h6-13,19,26H,5,14-18H2,1-4H3,(H,28,33)
• InChIKey: MMPFGENWQWECRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]propanamide
• IUPAC传统名: N-[2-methyl-1-(7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]propanamide
• 别名: N-(2-methyl-1-{7-[(2'-methyl-4-biphenylyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.03389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.775871
• LogD (pH = 7.4): 3.5418248
• Log P: 4.2577477
• 摩尔折射率: 134.8764 cm^3
• 极化性: 52.544228 Å^3
• 极化表面积: 63.05 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: 3.25
• LOG S: -5.3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5