3-(5-amino-1H-1,2,4-triazol-3-yl)-1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 644527
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CCc2nc([nH]n2)N)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1C)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C20H25N7O/c1-13-4-2-3-5-15(13)16-12-22-25-19(16)14-8-10-27(11-9-14)18(28)7-6-17-23-20(21)26-24-17/h2-5,12,14H,6-11H2,1H3,(H,22,25)(H3,21,23,24,26)
• InChIKey: KGSVQAPONBEQLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-{4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 3-(3-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-oxopropyl)-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• Acid pKa: 8.454674
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0259447
• LogD (pH = 7.4): 2.0220826
• Log P: 2.0581214
• 摩尔折射率: 110.8314 cm^3
• 极化性: 41.70992 Å^3
• 极化表面积: 116.58 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: 3
• Log P: 1.89
• LOG S: -3.58
• 极化表面积: 116.58 Å^2
• 可自由旋转的化学键: 5