1-(2-chlorobenzoyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 636375
• 分子式: C19H21ClN6O
• 平均质量: 384.86264
• 单一同位素质量: 384.146537
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2c(Cl)cccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1ccccc1Cl)Cn1cncc1
• InChI: InChI=1S/C19H21ClN6O/c1-24-17(12-25-10-8-21-13-25)22-23-18(24)14-5-4-9-26(11-14)19(27)15-6-2-3-7-16(15)20/h2-3,6-8,10,13-14H,4-5,9,11-12H2,1H3
• InChIKey: ZBROELYWHIKAAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorobenzoyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2-chlorobenzoyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2-chlorobenzoyl)-3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.94608617
• LogD (pH = 7.4): 1.4108479
• Log P: 1.4715573
• 摩尔折射率: 105.6763 cm^3
• 极化性: 39.022945 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 1.22
• LOG S: -3.05
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4