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

• ChemBase编号: 712999
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)Cc1c([nH]nc1C)C)C(C)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCNCC2)C(C)C)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H27N7O/c1-10(2)16(17-23-22-14-5-6-18-7-8-24(14)17)19-15(25)9-13-11(3)20-21-12(13)4/h10,16,18H,5-9H2,1-4H3,(H,19,25)(H,20,21)
• InChIKey: MOAFVLPEAORPDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.789567
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2736108
• LogD (pH = 7.4): -1.7853203
• Log P: -0.24150047
• 摩尔折射率: 98.3153 cm^3
• 极化性: 36.4725 Å^3
• 极化表面积: 100.52 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: 3
• Log P: -0.05
• LOG S: -2.99
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5