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

• ChemBase编号: 569175
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(C(=O)N2CCC(c3nc4c([nH]3)cccc4C)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H27N5O/c1-4-10-26-15(3)17(13-22-26)21(27)25-11-8-16(9-12-25)20-23-18-7-5-6-14(2)19(18)24-20/h5-7,13,16H,4,8-12H2,1-3H3,(H,23,24)
• InChIKey: BFXUBIQQEPZANT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-[1-(5-methyl-1-propylpyrazole-4-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• 别名: 4-methyl-2-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}-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): 2.6149461
• LogD (pH = 7.4): 2.9632132
• Log P: 2.9704363
• 摩尔折射率: 118.4441 cm^3
• 极化性: 41.33578 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.07
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4