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

• ChemBase编号: 319640
• 分子式: C20H26ClN5O
• 平均质量: 387.90634
• 单一同位素质量: 387.18258816
• SMILES: n12c(nnc1CCNC(=O)C1CCC1)CCN(Cc1cc(Cl)ccc1)CC2
• Canonical SMILES: O=C(C1CCC1)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H26ClN5O/c21-17-6-1-3-15(13-17)14-25-10-8-19-24-23-18(26(19)12-11-25)7-9-22-20(27)16-4-2-5-16/h1,3,6,13,16H,2,4-5,7-12,14H2,(H,22,27)
• InChIKey: OOCRTXAQRBUETJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{7-[(3-chlorophenyl)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-[(3-chlorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)cyclobutanecarboxamide
• 别名: N-{2-[7-(3-chlorobenzyl)-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: 15.414433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42264536
• LogD (pH = 7.4): 1.3368443
• Log P: 2.005728
• 摩尔折射率: 108.087 cm^3
• 极化性: 40.94711 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -4.28
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6