4-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-3-yl)pyridine

• ChemBase编号: 641997
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(c2n[nH]c3c2CCC3)nc(nn1C1CCN(CC1)C)c1ccncc1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1n[nH]c2c1CCC2)c1ccncc1
• InChI: InChI=1S/C19H23N7/c1-25-11-7-14(8-12-25)26-19(17-15-3-2-4-16(15)22-23-17)21-18(24-26)13-5-9-20-10-6-13/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3,(H,22,23)
• InChIKey: WQPCGQYUENXXGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-3-yl)pyridine
• IUPAC传统名: 4-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl)pyridine
• 别名: 3-[1-(1-methylpiperidin-4-yl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 15.042647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1063327
• LogD (pH = 7.4): 0.47347575
• Log P: 2.2535942
• 摩尔折射率: 134.1705 cm^3
• 极化性: 39.132687 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.77
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3