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

• ChemBase编号: 842261
• 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)CN1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cn1ncc(c1C1CC1)CN1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H27N5/c1-25-21(16-8-9-16)17(12-22-25)14-26-10-4-5-15(13-26)11-20-23-18-6-2-3-7-19(18)24-20/h2-3,6-7,12,15-16H,4-5,8-11,13-14H2,1H3,(H,23,24)
• InChIKey: JRCRZJSCZDJKDF-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}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-({1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-1,3-benzodiazole
• 别名: 2-({1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.517612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.832082
• LogD (pH = 7.4): 1.1879098
• Log P: 2.9114137
• 摩尔折射率: 115.4927 cm^3
• 极化性: 41.1598 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.14
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5