N-{2-[7-(3-chlorothiophene-2-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}cyclohexanecarboxamide

• ChemBase编号: 761019
• 分子式: C20H26ClN5O2S
• 平均质量: 435.97074
• 单一同位素质量: 435.14957378
• SMILES: c1(C(=O)N2CCc3n(c(nn3)CCNC(=O)C3CCCCC3)CC2)c(ccs1)Cl
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nnc2n1CCN(CC2)C(=O)c1sccc1Cl
• InChI: InChI=1S/C20H26ClN5O2S/c21-15-8-13-29-18(15)20(28)25-10-7-17-24-23-16(26(17)12-11-25)6-9-22-19(27)14-4-2-1-3-5-14/h8,13-14H,1-7,9-12H2,(H,22,27)
• InChIKey: CDWQFSOYDFZVEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.136379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.16426
• LogD (pH = 7.4): 2.1643414
• Log P: 2.1643424
• 摩尔折射率: 114.508 cm^3
• 极化性: 43.048195 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -5.67
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5