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

• ChemBase编号: 651067
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cn1ncc(c1C1CC1)CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H25N5/c1-24-19(14-8-9-14)16(11-21-24)13-25-10-4-5-15(12-25)20-22-17-6-2-3-7-18(17)23-20/h2-3,6-7,11,14-15H,4-5,8-10,12-13H2,1H3,(H,22,23)
• InChIKey: BHQUIKCYPGVQFF-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-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl}-1H-1,3-benzodiazole
• 别名: 2-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.282074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.59094995
• LogD (pH = 7.4): 1.2453084
• Log P: 2.8007658
• 摩尔折射率: 110.8406 cm^3
• 极化性: 39.313663 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: 2.64
• LOG S: -2.89
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4