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

• ChemBase编号: 578560
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c([nH]cc2)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: O=C(c1cc[nH]c1C)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C20H25N7O/c1-14-17(4-7-22-14)20(28)26-9-5-15(6-10-26)19-24-23-18(27(19)16-2-3-16)12-25-11-8-21-13-25/h4,7-8,11,13,15-16,22H,2-3,5-6,9-10,12H2,1H3
• InChIKey: MFJMAWFTNNRNIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-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: 15.022327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06883972
• LogD (pH = 7.4): 0.3959062
• Log P: 0.45661512
• 摩尔折射率: 108.1452 cm^3
• 极化性: 39.55746 Å^3
• 极化表面积: 84.63 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: 4
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.45
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 5