N-{1-[7-(cyclohexylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl}acetamide

• ChemBase编号: 605689
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1(n2c(nn1)CCN(CC2)CC1CCCCC1)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)CC1CCCCC1)NC(=O)C)C
• InChI: InChI=1S/C20H35N5O/c1-15(2)13-18(21-16(3)26)20-23-22-19-9-10-24(11-12-25(19)20)14-17-7-5-4-6-8-17/h15,17-18H,4-14H2,1-3H3,(H,21,26)
• InChIKey: SLXAKTIIUONPKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.226779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9761136
• LogD (pH = 7.4): 0.6739983
• Log P: 2.1529903
• 摩尔折射率: 105.8825 cm^3
• 极化性: 40.527447 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: 1.92
• LOG S: -3.65
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5