2-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 480284
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: Cn1ncc(c1C1CC1)CN1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H27N5/c1-14-4-3-5-18-19(14)24-21(23-18)16-8-10-26(11-9-16)13-17-12-22-25(2)20(17)15-6-7-15/h3-5,12,15-16H,6-11,13H2,1-2H3,(H,23,24)
• InChIKey: UXRLQBDWXKRBFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.866612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5034123
• LogD (pH = 7.4): 1.7476702
• Log P: 3.1582797
• 摩尔折射率: 116.0358 cm^3
• 极化性: 41.079624 Å^3
• 极化表面积: 49.74 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: 3.01
• LOG S: -3.31
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4