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

• ChemBase编号: 536254
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: c1(n2c(nn1)CCN(Cc1cc(cc(c1)OC)OC)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)C(NC(=O)C)CC(C)C)cc(c1)OC
• InChI: InChI=1S/C22H33N5O3/c1-15(2)10-20(23-16(3)28)22-25-24-21-6-7-26(8-9-27(21)22)14-17-11-18(29-4)13-19(12-17)30-5/h11-13,15,20H,6-10,14H2,1-5H3,(H,23,28)
• InChIKey: VSEIIJFCABZBSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(3,5-dimethoxyphenyl)methyl]-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-[(3,5-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
• 别名: N-{1-[7-(3,5-dimethoxybenzyl)-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: 13.012119
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8359295
• LogD (pH = 7.4): 0.89660615
• Log P: 1.4478377
• 摩尔折射率: 117.6765 cm^3
• 极化性: 44.843838 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.84
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5