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

• ChemBase编号: 333319
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: c1(n2c(nn1)CCN(C/C(=C/C)/C)CC2)C(NC(=O)C1CCN(CC1)C)C
• Canonical SMILES: C/C=C(/CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CCN(CC1)C)C)\C
• InChI: InChI=1S/C20H34N6O/c1-5-15(2)14-25-11-8-18-22-23-19(26(18)13-12-25)16(3)21-20(27)17-6-9-24(4)10-7-17/h5,16-17H,6-14H2,1-4H3,(H,21,27)/b15-5+
• InChIKey: RWYCRDZOWREPOP-PJQLUOCWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.230833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.7636695
• LogD (pH = 7.4): -1.410587
• Log P: 0.6324689
• 摩尔折射率: 111.3084 cm^3
• 极化性: 41.813026 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.21
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5