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

• ChemBase编号: 356801
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCc2n[nH]c3c2CCCC3)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H28N6O2/c1-2-25-18(22-23-19(25)27)13-9-11-24(12-10-13)17(26)8-7-16-14-5-3-4-6-15(14)20-21-16/h13H,2-12H2,1H3,(H,20,21)(H,23,27)
• InChIKey: HEPOTEAJXWOGAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4073038
• LogD (pH = 7.4): 1.4071877
• Log P: 1.407502
• 摩尔折射率: 102.9086 cm^3
• 极化性: 38.582954 Å^3
• 极化表面积: 93.69 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: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.26
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 5