3-butyl-1-(2-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 513288
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N1Cc2c(n[nH]c2CC1)C1CC1
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C19H28N6O2/c1-3-5-6-16-22-25(19(27)24(16)4-2)12-17(26)23-10-9-15-14(11-23)18(21-20-15)13-7-8-13/h13H,3-12H2,1-2H3,(H,20,21)
• InChIKey: OFEFNUSOXQZKKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-(2-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-butyl-2-(2-{3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-one
• 别名: 5-butyl-2-[2-(3-cyclopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 14.342841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6229482
• LogD (pH = 7.4): 1.6233739
• Log P: 1.6233793
• 摩尔折射率: 102.8249 cm^3
• 极化性: 38.65311 Å^3
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.64
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 7