1-(2-methyl-1H-pyrrole-3-carbonyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase编号: 543739
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)c2c([nH]cc2)C)CCC1)C
• Canonical SMILES: Cc1nccn1Cc1nnc(n1C)C1CCCN(C1)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C19H25N7O/c1-13-16(6-7-20-13)19(27)26-9-4-5-15(11-26)18-23-22-17(24(18)3)12-25-10-8-21-14(25)2/h6-8,10,15,20H,4-5,9,11-12H2,1-3H3
• InChIKey: HWGJYMJHEGOPLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1H-pyrrole-3-carbonyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-(2-methyl-1H-pyrrole-3-carbonyl)-3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 15.021109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.735063
• LogD (pH = 7.4): 0.047719825
• Log P: 0.27002278
• 摩尔折射率: 105.2207 cm^3
• 极化性: 38.36673 Å^3
• 极化表面积: 84.63 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: -0.82
• LOG S: -2.49
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 4