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

• ChemBase编号: 713721
• 分子式: C18H25ClN6
• 平均质量: 360.8843
• 单一同位素质量: 360.18292251
• SMILES: n1(c(nnc1C1CCN(c2ncccc2Cl)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncccc1Cl)CN1CCCC1
• InChI: InChI=1S/C18H25ClN6/c1-23-16(13-24-9-2-3-10-24)21-22-17(23)14-6-11-25(12-7-14)18-15(19)5-4-8-20-18/h4-5,8,14H,2-3,6-7,9-13H2,1H3
• InChIKey: ZBNGVKRCXBWJPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 3-chloro-2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• 别名: 3-chloro-2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3662224
• LogD (pH = 7.4): 1.8485514
• Log P: 2.0200014
• 摩尔折射率: 103.1633 cm^3
• 极化性: 38.1614 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.09
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4