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

• ChemBase编号: 467159
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(Cc1cc(Cl)ccc1)CC2
• Canonical SMILES: O=C(C(C)C)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H26ClN5O/c1-14(2)19(26)21-8-6-17-22-23-18-7-9-24(10-11-25(17)18)13-15-4-3-5-16(20)12-15/h3-5,12,14H,6-11,13H2,1-2H3,(H,21,26)
• InChIKey: LPDZTRMMUNYSCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4662075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40348813
• LogD (pH = 7.4): 1.3560015
• Log P: 2.0248854
• 摩尔折射率: 105.2882 cm^3
• 极化性: 39.83212 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -3.97
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5