2-(1-{1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)pyridine

• ChemBase编号: 857221
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N1CCC(n2nnc(c2)c2ncccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)N1CCC(CC1)n1nnc(c1)c1ccccn1
• InChI: InChI=1S/C19H23N7O/c1-13(2)16-11-17(22-21-16)19(27)25-9-6-14(7-10-25)26-12-18(23-24-26)15-5-3-4-8-20-15/h3-5,8,11-14H,6-7,9-10H2,1-2H3,(H,21,22)
• InChIKey: SCULGKHUUVJDQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)pyridine
• IUPAC传统名: 2-{1-[1-(5-isopropyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}pyridine
• 别名: 2-(1-{1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)pyridine

理论计算性质

JChem

• Acid pKa: 9.722757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9283026
• LogD (pH = 7.4): 1.9264245
• Log P: 1.9284359
• 摩尔折射率: 113.3043 cm^3
• 极化性: 39.490433 Å^3
• 极化表面积: 92.59 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: 1
• Log P: 0.86
• LOG S: -2.6
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4