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

• ChemBase编号: 741469
• 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)c2n(ccc2)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: Cn1cccc1C(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C20H25N7O/c1-24-9-2-3-17(24)20(28)26-10-6-15(7-11-26)19-23-22-18(27(19)16-4-5-16)13-25-12-8-21-14-25/h2-3,8-9,12,14-16H,4-7,10-11,13H2,1H3
• InChIKey: FTAUPAUANGDSAK-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-(1-methyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpyrrole-2-carbonyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12472382
• LogD (pH = 7.4): 0.3400221
• Log P: 0.40073097
• 摩尔折射率: 107.7697 cm^3
• 极化性: 39.55424 Å^3
• 极化表面积: 73.77 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: 0
• Log P: -1.33
• LOG S: -2.14
• 极化表面积: 73.77 Å^2
• 可自由旋转的化学键: 5