4-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methylpyridine

• ChemBase编号: 687844
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: c1(n(c(nn1)C1CCN(c2cc(ncc2)C)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: Cc1nccc(c1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C20H25N7/c1-15-13-18(5-9-21-15)25-11-6-16(7-12-25)20-24-23-19(27(20)17-3-4-17)14-26-10-2-8-22-26/h2,5,8-10,13,16-17H,3-4,6-7,11-12,14H2,1H3
• InChIKey: TYVYKADXGHOLPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2252239
• LogD (pH = 7.4): -0.031617768
• Log P: 1.2235729
• 摩尔折射率: 117.28 cm^3
• 极化性: 39.143005 Å^3
• 极化表面积: 64.66 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: 1.22
• LOG S: -2.89
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5