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

• ChemBase编号: 389215
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)C(C)C)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)C(C)C)C)CCc1ccccc1
• InChI: InChI=1S/C27H35N5O/c1-20(2)24-12-9-23(10-13-24)19-31-16-15-25-29-30-27(32(25)18-17-31)21(3)28-26(33)14-11-22-7-5-4-6-8-22/h4-10,12-13,20-21H,11,14-19H2,1-3H3,(H,28,33)
• InChIKey: OZMMAFGQGISWLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.21178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5651486
• LogD (pH = 7.4): 3.3295603
• Log P: 4.0329876
• 摩尔折射率: 134.5902 cm^3
• 极化性: 51.167168 Å^3
• 极化表面积: 63.05 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: 3.23
• LOG S: -5.85
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7