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

• ChemBase编号: 347957
• 分子式: C18H22ClN5
• 平均质量: 343.85378
• 单一同位素质量: 343.15637341
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Clc1c([nH]nc1C)CN1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H22ClN5/c1-12-18(19)16(23-22-12)11-24-8-4-5-13(10-24)9-17-20-14-6-2-3-7-15(14)21-17/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,20,21)(H,22,23)
• InChIKey: KDVUFJYHVFCJKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.49237
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2895937
• LogD (pH = 7.4): 2.4193408
• Log P: 2.8198228
• 摩尔折射率: 97.2074 cm^3
• 极化性: 38.315636 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 3.31
• LOG S: -3.53
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4