1-({3-[2-(2-methoxyethyl)piperidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 472084
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(C(=O)N2C(CCOC)CCCC2)n[nH]c(c1)Cn1c(nc2c1cccc2)C
• Canonical SMILES: COCCC1CCCCN1C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C21H27N5O2/c1-15-22-18-8-3-4-9-20(18)26(15)14-16-13-19(24-23-16)21(27)25-11-6-5-7-17(25)10-12-28-2/h3-4,8-9,13,17H,5-7,10-12,14H2,1-2H3,(H,23,24)
• InChIKey: MMVGJRXNDLXVAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[2-(2-methoxyethyl)piperidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 1-({5-[2-(2-methoxyethyl)piperidine-1-carbonyl]-2H-pyrazol-3-yl}methyl)-2-methyl-1,3-benzodiazole
• 别名: 1-[(3-{[2-(2-methoxyethyl)-1-piperidinyl]carbonyl}-1H-pyrazol-5-yl)methyl]-2-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.479673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5086987
• LogD (pH = 7.4): 2.136824
• Log P: 2.1618633
• 摩尔折射率: 108.7043 cm^3
• 极化性: 42.103775 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.72
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5