5-(2-methoxyphenoxymethyl)-3-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1H-pyrazole

• ChemBase编号: 491571
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N1CCc2n(c(nn2)C)CC1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CCn2c(CC1)nnc2C
• InChI: InChI=1S/C19H22N6O3/c1-13-20-23-18-7-8-24(9-10-25(13)18)19(26)15-11-14(21-22-15)12-28-17-6-4-3-5-16(17)27-2/h3-6,11H,7-10,12H2,1-2H3,(H,21,22)
• InChIKey: RSURGNKILANXQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyphenoxymethyl)-3-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1H-pyrazole
• IUPAC传统名: 3-(2-methoxyphenoxymethyl)-5-{3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-2H-pyrazole
• 别名: 7-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 10.081965
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.42066348
• LogD (pH = 7.4): 0.42046198
• Log P: 0.42135075
• 摩尔折射率: 104.8401 cm^3
• 极化性: 38.59615 Å^3
• 极化表面积: 98.16 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: 6
• 质子供体: 1
• Log P: -1.06
• LOG S: -2.39
• 极化表面积: 98.16 Å^2
• 可自由旋转的化学键: 5