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

• ChemBase编号: 660103
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1cc(n2nccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NC(c1nnc2n1CCNCC2)C
• InChI: InChI=1S/C18H21N7O/c1-13(17-23-22-16-6-8-19-9-11-24(16)17)21-18(26)14-4-2-5-15(12-14)25-10-3-7-20-25/h2-5,7,10,12-13,19H,6,8-9,11H2,1H3,(H,21,26)
• InChIKey: AYHYPSFKDVCTFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.095082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6877015
• LogD (pH = 7.4): -1.2026145
• Log P: 0.34154195
• 摩尔折射率: 100.2014 cm^3
• 极化性: 37.45793 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.22
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4