1-({3-[4-methoxy-4-(prop-2-en-1-yl)piperidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 547756
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N1CCC(CC1)(OC)CC=C
• Canonical SMILES: C=CCC1(OC)CCN(CC1)C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C21H25N5O2/c1-3-8-21(28-2)9-11-25(12-10-21)20(27)18-13-16(23-24-18)14-26-15-22-17-6-4-5-7-19(17)26/h3-7,13,15H,1,8-12,14H2,2H3,(H,23,24)
• InChIKey: PVJJBXCJWFKRMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[4-methoxy-4-(prop-2-en-1-yl)piperidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-({5-[4-methoxy-4-(prop-2-en-1-yl)piperidine-1-carbonyl]-2H-pyrazol-3-yl}methyl)-1,3-benzodiazole
• 别名: 1-({3-[(4-allyl-4-methoxypiperidin-1-yl)carbonyl]-1H-pyrazol-5-yl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.5024185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7354307
• LogD (pH = 7.4): 2.0115073
• Log P: 2.020547
• 摩尔折射率: 108.8253 cm^3
• 极化性: 41.942352 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.67
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6