N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 437315
• 分子式: C16H18F3N7O2
• 平均质量: 397.3550296
• 单一同位素质量: 397.14740751
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)CCn1nnnc1)CC(F)(F)F
• Canonical SMILES: O=C(Nc1nn(c2c1ccc(c2)OC(C)C)CC(F)(F)F)CCn1cnnn1
• InChI: InChI=1S/C16H18F3N7O2/c1-10(2)28-11-3-4-12-13(7-11)26(8-16(17,18)19)22-15(12)21-14(27)5-6-25-9-20-23-24-25/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,21,22,27)
• InChIKey: VTXBLZXIQRPGSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.3972
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1140108
• LogD (pH = 7.4): 2.1139715
• Log P: 2.114013
• 摩尔折射率: 119.2212 cm^3
• 极化性: 35.227966 Å^3
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.44
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 8