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

• ChemBase编号: 431772
• 分子式: C18H20ClN5O
• 平均质量: 357.8373
• 单一同位素质量: 357.13563797
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4C)CCC2)c(cn(n1)C)Cl
• Canonical SMILES: Cn1cc(c(n1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C)Cl
• InChI: InChI=1S/C18H20ClN5O/c1-11-5-3-7-14-15(11)21-17(20-14)12-6-4-8-24(9-12)18(25)16-13(19)10-23(2)22-16/h3,5,7,10,12H,4,6,8-9H2,1-2H3,(H,20,21)
• InChIKey: SUSZEHOYPCBWKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(4-chloro-1-methyl-1H-pyrazol-3-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): 2.6956174
• LogD (pH = 7.4): 3.0305414
• Log P: 3.0373473
• 摩尔折射率: 108.3006 cm^3
• 极化性: 37.804836 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: 1.94
• LOG S: -3.47
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2