1-ethyl-5-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 649071
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c12c(nn(c1CCC(C2)N1CCc2n(c(nn2)C(C)C)CC1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCn2c(CC1)nnc2C(C)C)C(=O)O
• InChI: InChI=1S/C19H28N6O2/c1-4-25-15-6-5-13(11-14(15)17(22-25)19(26)27)23-8-7-16-20-21-18(12(2)3)24(16)10-9-23/h12-13H,4-11H2,1-3H3,(H,26,27)
• InChIKey: LBZPWGSFWQGBTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-(3-isopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.386345
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0179275
• LogD (pH = 7.4): -1.0806237
• Log P: -1.0178726
• 摩尔折射率: 115.884 cm^3
• 极化性: 38.583908 Å^3
• 极化表面积: 89.07 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: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.72
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4