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

• ChemBase编号: 688512
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)N1CCC(CC1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H22ClN5O/c1-11-5-4-6-14-16(11)22-18(21-14)13-7-9-25(10-8-13)19(26)17-15(20)12(2)24(3)23-17/h4-6,13H,7-10H2,1-3H3,(H,21,22)
• InChIKey: LVIOBSIMCKPJRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.725554
• LogD (pH = 7.4): 3.0737784
• Log P: 3.081001
• 摩尔折射率: 113.6043 cm^3
• 极化性: 39.564384 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: 2.35
• LOG S: -3.92
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2