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

• ChemBase编号: 570729
• 分子式: C22H34N6O
• 平均质量: 398.54496
• 单一同位素质量: 398.27940974
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(N(C)C)cc1)C(NC(=O)CC)C(C)C
• Canonical SMILES: CCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)N(C)C)C(C)C
• InChI: InChI=1S/C22H34N6O/c1-6-20(29)23-21(16(2)3)22-25-24-19-11-12-27(13-14-28(19)22)15-17-7-9-18(10-8-17)26(4)5/h7-10,16,21H,6,11-15H2,1-5H3,(H,23,29)
• InChIKey: JWNOTTYOGGJHAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.121251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34004393
• LogD (pH = 7.4): 1.4964001
• Log P: 2.205145
• 摩尔折射率: 119.1276 cm^3
• 极化性: 44.620068 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: 1.33
• LOG S: -3.95
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4