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

• ChemBase编号: 754032
• 分子式: C22H34N6O2
• 平均质量: 414.54436
• 单一同位素质量: 414.27432436
• SMILES: c1(n2c(nn1)CCN(Cc1oc(cc1)CC)CC2)C(NC(=O)C1CCN(CC1)C)C
• Canonical SMILES: CCc1ccc(o1)CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CCN(CC1)C)C
• InChI: InChI=1S/C22H34N6O2/c1-4-18-5-6-19(30-18)15-27-12-9-20-24-25-21(28(20)14-13-27)16(2)23-22(29)17-7-10-26(3)11-8-17/h5-6,16-17H,4,7-15H2,1-3H3,(H,23,29)
• InChIKey: FGUWZDVZLCHPPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.766326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5710216
• LogD (pH = 7.4): -1.230835
• Log P: 0.7780262
• 摩尔折射率: 118.8674 cm^3
• 极化性: 44.762608 Å^3
• 极化表面积: 79.43 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: 7
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.85
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 5