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

• ChemBase编号: 650095
• 分子式: C19H25FN6O
• 平均质量: 372.4398032
• 单一同位素质量: 372.20738767
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(F)cncc2)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1ccncc1F)CN1CCCC1
• InChI: InChI=1S/C19H25FN6O/c1-24-17(13-25-8-2-3-9-25)22-23-18(24)14-5-10-26(11-6-14)19(27)15-4-7-21-12-16(15)20/h4,7,12,14H,2-3,5-6,8-11,13H2,1H3
• InChIKey: DYHCKNATMFTCSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 3-fluoro-4-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• 别名: 3-fluoro-4-({4-[4-methyl-5-(pyrrolidin-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): -1.3762428
• LogD (pH = 7.4): 0.0022804707
• Log P: 0.15414973
• 摩尔折射率: 102.7046 cm^3
• 极化性: 37.749172 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: -0.61
• LOG S: -2.7
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4