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

• ChemBase编号: 729842
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ccncc2)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(c1ccncc1)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H26N6O/c1-23-17(14-24-10-2-3-11-24)21-22-18(23)15-6-12-25(13-7-15)19(26)16-4-8-20-9-5-16/h4-5,8-9,15H,2-3,6-7,10-14H2,1H3
• InChIKey: PBZHJDIINQJUOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 4-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• 别名: 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): -1.5217876
• LogD (pH = 7.4): -0.1404574
• Log P: 0.011447788
• 摩尔折射率: 102.4882 cm^3
• 极化性: 38.043297 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: -0.23
• LOG S: -2.9
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4