N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase编号: 688873
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(c(nnc1)CNC(=O)CCc1c2c(n[nH]1)CCCC2)C1CCCCC1
• Canonical SMILES: O=C(NCc1nncn1C1CCCCC1)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C19H28N6O/c26-19(11-10-17-15-8-4-5-9-16(15)22-23-17)20-12-18-24-21-13-25(18)14-6-2-1-3-7-14/h13-14H,1-12H2,(H,20,26)(H,22,23)
• InChIKey: SRODONKITSGJBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.426241
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.607411
• LogD (pH = 7.4): 1.6083956
• Log P: 1.6084086
• 摩尔折射率: 102.4843 cm^3
• 极化性: 37.97346 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.38
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6