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

• ChemBase编号: 319498
• 分子式: C22H30ClN5O3
• 平均质量: 447.9583
• 单一同位素质量: 447.20371753
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(Cc1c(cc(c(c1)OC)OC)Cl)CC2
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)CCNC(=O)C2CCC2)c(cc1OC)Cl
• InChI: InChI=1S/C22H30ClN5O3/c1-30-18-12-16(17(23)13-19(18)31-2)14-27-9-7-21-26-25-20(28(21)11-10-27)6-8-24-22(29)15-4-3-5-15/h12-13,15H,3-11,14H2,1-2H3,(H,24,29)
• InChIKey: LJGIZQWYBGSPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclobutanecarboxamide
• IUPAC传统名: N-(2-{7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclobutanecarboxamide
• 别名: N-{2-[7-(2-chloro-4,5-dimethoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.333777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.53141844
• LogD (pH = 7.4): 1.185636
• Log P: 1.6903856
• 摩尔折射率: 121.0134 cm^3
• 极化性: 46.022964 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: 0.44
• LOG S: -3.77
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6