ethyl 4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 476113
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1Cc2n(cnc2)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C14H19N5O2/c1-2-21-14(20)13-11(6-16-17-13)8-18-4-3-5-19-10-15-7-12(19)9-18/h6-7,10H,2-5,8-9H2,1H3,(H,16,17)
• InChIKey: WISKJIFFBHBAKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylmethyl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.965477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32340196
• LogD (pH = 7.4): 0.35179898
• Log P: 0.4030769
• 摩尔折射率: 79.928 cm^3
• 极化性: 29.772352 Å^3
• 极化表面积: 76.04 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: -0.43
• LOG S: -1.25
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5