1-({3-[3-(methoxymethyl)piperidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-5,6-dimethyl-1H-1,3-benzodiazole

• ChemBase编号: 580259
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C)C(=O)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C
• InChI: InChI=1S/C21H27N5O2/c1-14-7-18-20(8-15(14)2)26(13-22-18)11-17-9-19(24-23-17)21(27)25-6-4-5-16(10-25)12-28-3/h7-9,13,16H,4-6,10-12H2,1-3H3,(H,23,24)
• InChIKey: GWIDHPLPBSKUKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[3-(methoxymethyl)piperidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-5,6-dimethyl-1H-1,3-benzodiazole
• IUPAC传统名: 1-({5-[3-(methoxymethyl)piperidine-1-carbonyl]-2H-pyrazol-3-yl}methyl)-5,6-dimethyl-1,3-benzodiazole
• 别名: 1-[(3-{[3-(methoxymethyl)-1-piperidinyl]carbonyl}-1H-pyrazol-5-yl)methyl]-5,6-dimethyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.503938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.01851
• LogD (pH = 7.4): 2.5786939
• Log P: 2.6058674
• 摩尔折射率: 109.8196 cm^3
• 极化性: 42.025074 Å^3
• 极化表面积: 76.04 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -5.24
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4