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

• ChemBase编号: 435582
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(Cc1cc3c(cc1)cccc3)CC2
• Canonical SMILES: O=C(C(C)C)NCCc1nnc2n1CCN(CC2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H29N5O/c1-17(2)23(29)24-11-9-21-25-26-22-10-12-27(13-14-28(21)22)16-18-7-8-19-5-3-4-6-20(19)15-18/h3-8,15,17H,9-14,16H2,1-2H3,(H,24,29)
• InChIKey: AKRJWGYXHXEKCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -4.4
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.045891467
• LogD (pH = 7.4): 1.7172464
• Log P: 2.4103174
• 摩尔折射率: 116.9336 cm^3
• 极化性: 45.48002 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
• Acid pKa: 15.492755
• 质子受体: 4