N-(2-methyl-1-{7-[(5-methylthiophen-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)oxolane-3-carboxamide

• ChemBase编号: 648693
• 分子式: C21H31N5O2S
• 平均质量: 417.56814
• 单一同位素质量: 417.21984626
• SMILES: c1(n2c(nn1)CCN(Cc1sc(cc1)C)CC2)C(NC(=O)C1COCC1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1ccc(s1)C)NC(=O)C1COCC1)C
• InChI: InChI=1S/C21H31N5O2S/c1-14(2)19(22-21(27)16-7-11-28-13-16)20-24-23-18-6-8-25(9-10-26(18)20)12-17-5-4-15(3)29-17/h4-5,14,16,19H,6-13H2,1-3H3,(H,22,27)
• InChIKey: XUZIYTXDVCZTOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-{7-[(5-methylthiophen-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-methyl-1-{7-[(5-methylthiophen-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)oxolane-3-carboxamide
• 别名: N-(2-methyl-1-{7-[(5-methyl-2-thienyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.777674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6716777
• LogD (pH = 7.4): 1.0969406
• Log P: 2.087652
• 摩尔折射率: 116.014 cm^3
• 极化性: 43.889183 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -3.53
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5