(5-{1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 514847
• 分子式: C18H23ClN6O
• 平均质量: 374.86782
• 单一同位素质量: 374.16218707
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2nn(c3c2c(Cl)ccc3)C)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C18H23ClN6O/c1-23-16(11-26)20-21-18(23)12-5-4-8-25(9-12)10-14-17-13(19)6-3-7-15(17)24(2)22-14/h3,6-7,12,26H,4-5,8-11H2,1-2H3
• InChIKey: HYMVQHLDESTQJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (5-{1-[(4-chloro-1-methylindazol-3-yl)methyl]piperidin-3-yl}-4-methyl-1,2,4-triazol-3-yl)methanol
• 别名: (5-{1-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.8282795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9261561
• LogD (pH = 7.4): 0.70310277
• Log P: 1.0461426
• 摩尔折射率: 114.4079 cm^3
• 极化性: 39.799168 Å^3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.02
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 4