3,5-dimethyl-N-(3-methyl-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}butyl)benzamide

• ChemBase编号: 389419
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: c1(n2c(nn1)CCN(C/C(=C/C)/C)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: C/C=C(/CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cc(C)cc(c1)C)CC(C)C)\C
• InChI: InChI=1S/C25H37N5O/c1-7-18(4)16-29-9-8-23-27-28-24(30(23)11-10-29)22(12-17(2)3)26-25(31)21-14-19(5)13-20(6)15-21/h7,13-15,17,22H,8-12,16H2,1-6H3,(H,26,31)/b18-7+
• InChIKey: CGLNVWWRSCOJHW-CNHKJKLMSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-(3-methyl-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}butyl)benzamide
• IUPAC传统名: 3,5-dimethyl-N-(3-methyl-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}butyl)benzamide
• 别名: 3,5-dimethyl-N-(3-methyl-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}butyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.081413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.040717
• LogD (pH = 7.4): 3.7624764
• Log P: 4.2809706
• 摩尔折射率: 130.0086 cm^3
• 极化性: 48.39844 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.99
• LOG S: -6.03
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6