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

• ChemBase编号: 419307
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 373.16693809
• SMILES: c1(n2c(nn1)CCN(Cc1cc(Cl)ccc1)CC2)C(NC(=O)C1CC1)C
• Canonical SMILES: O=C(C1CC1)NC(c1nnc2n1CCN(CC2)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C19H24ClN5O/c1-13(21-19(26)15-5-6-15)18-23-22-17-7-8-24(9-10-25(17)18)12-14-3-2-4-16(20)11-14/h2-4,11,13,15H,5-10,12H2,1H3,(H,21,26)
• InChIKey: LPHQCLKRAQNSJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.896582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48417693
• LogD (pH = 7.4): 1.2672057
• Log P: 1.892911
• 摩尔折射率: 103.2805 cm^3
• 极化性: 39.10895 Å^3
• 极化表面积: 63.05 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: 0.78
• LOG S: -3.89
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5