1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 846075
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(C(=O)CCc2n[nH]c3c2CCCC3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H31N5O/c1-14(2)19-13-20(25-24-19)15-9-11-26(12-10-15)21(27)8-7-18-16-5-3-4-6-17(16)22-23-18/h13-15H,3-12H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: WYHOLZLSNXWDQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 3-{3-[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 14.6647835
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8817453
• LogD (pH = 7.4): 2.8827205
• Log P: 2.882733
• 摩尔折射率: 108.5799 cm^3
• 极化性: 40.673492 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 3.72
• LOG S: -5.07
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5