2-[1-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 473736
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: Cc1nn(c(c1Cl)C(=O)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C19H22ClN5O/c1-11-6-4-8-14-16(11)22-18(21-14)13-7-5-9-25(10-13)19(26)17-15(20)12(2)23-24(17)3/h4,6,8,13H,5,7,9-10H2,1-3H3,(H,21,22)
• InChIKey: JGKLJNCEQYDPCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(4-chloro-2,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3611157
• LogD (pH = 7.4): 2.696062
• Log P: 2.7028682
• 摩尔折射率: 113.1416 cm^3
• 极化性: 39.566887 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.96
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2