1-({3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 313310
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C21H26N6O/c1-15-6-4-5-9-27(15)17-12-25(13-17)21(28)19-10-16(23-24-19)11-26-14-22-18-7-2-3-8-20(18)26/h2-3,7-8,10,14-15,17H,4-6,9,11-13H2,1H3,(H,23,24)
• InChIKey: NVBWEDCPEJYHCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-({5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-2H-pyrazol-3-yl}methyl)-1,3-benzodiazole
• 别名: 1-[(3-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}-1H-pyrazol-5-yl)methyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.495157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1429106
• LogD (pH = 7.4): 1.8274598
• Log P: 2.1511621
• 摩尔折射率: 108.8236 cm^3
• 极化性: 42.291203 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.55
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4