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

• ChemBase编号: 415309
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n(cnn1)C)CC1CCN(C(=O)CCc2c3c(n[nH]2)CCCC3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1nncn1C)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C19H28N6O/c1-24-13-20-23-18(24)12-14-8-10-25(11-9-14)19(26)7-6-17-15-4-2-3-5-16(15)21-22-17/h13-14H,2-12H2,1H3,(H,21,22)
• InChIKey: ZSHZLECMGQFUSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.967259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8147155
• LogD (pH = 7.4): 0.81651986
• Log P: 0.81654286
• 摩尔折射率: 103.2392 cm^3
• 极化性: 37.899475 Å^3
• 极化表面积: 79.7 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: 1
• Log P: -0.61
• LOG S: -2.59
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5