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

• ChemBase编号: 441438
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: CCn1c(CN2CCC(CC2)c2[nH]nc(c2)C(C)C)nc2c1cccc2
• InChI: InChI=1S/C21H29N5/c1-4-26-20-8-6-5-7-17(20)22-21(26)14-25-11-9-16(10-12-25)19-13-18(15(2)3)23-24-19/h5-8,13,15-16H,4,9-12,14H2,1-3H3,(H,23,24)
• InChIKey: XFWJTZGGTZDVLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0339365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5025
• LogD (pH = 7.4): 3.1954505
• Log P: 3.6468642
• 摩尔折射率: 106.7039 cm^3
• 极化性: 41.89882 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: 4.29
• LOG S: -4.42
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5