3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 850688
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1[nH]c2c(c1CCC(=O)N1CCN(CCn3ncnc3)CC1)CCCC2
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H27N7O/c26-18(6-5-17-15-3-1-2-4-16(15)21-22-17)24-10-7-23(8-11-24)9-12-25-14-19-13-20-25/h13-14H,1-12H2,(H,21,22)
• InChIKey: MAZBGZLTHNCCOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• 别名: 3-(3-oxo-3-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}propyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.59484076
• LogD (pH = 7.4): 0.42462292
• Log P: 0.48060098
• 摩尔折射率: 112.5761 cm^3
• 极化性: 37.66093 Å^3
• 极化表面积: 82.94 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.54
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6