2-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 405161
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncccc2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: O=C(c1ccccn1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C20H23N7O/c28-20(17-3-1-2-8-22-17)26-10-6-15(7-11-26)19-24-23-18(27(19)16-4-5-16)13-25-12-9-21-14-25/h1-3,8-9,12,14-16H,4-7,10-11,13H2
• InChIKey: DLJSXIOBCITCCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• 别名: 2-({4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1801228
• LogD (pH = 7.4): 0.2846385
• Log P: 0.34534758
• 摩尔折射率: 105.7078 cm^3
• 极化性: 39.187965 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: -0.84
• LOG S: -2.54
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5