methyl 4-{[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 674254
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n12c(nnc1CCN(Cc1c(n[nH]c1)C(=O)OC)CC2)Cc1cnccc1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C18H21N7O2/c1-27-18(26)17-14(11-20-23-17)12-24-6-4-15-21-22-16(25(15)8-7-24)9-13-3-2-5-19-10-13/h2-3,5,10-11H,4,6-9,12H2,1H3,(H,20,23)
• InChIKey: REXXWPABGUAQLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[3-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[3-(3-pyridinylmethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.970691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0847679
• LogD (pH = 7.4): 0.09323518
• Log P: 0.15576774
• 摩尔折射率: 101.6848 cm^3
• 极化性: 37.44436 Å^3
• 极化表面积: 101.82 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: 7
• 质子供体: 1
• Log P: -0.77
• LOG S: -0.22
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 6