3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide

• ChemBase编号: 498268
• 分子式: C21H26F3N5O
• 平均质量: 421.4592496
• 单一同位素质量: 421.20894514
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1ccc(cn1)C(F)(F)F)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C21H26F3N5O/c22-21(23,24)14-7-9-19(25-12-14)29-11-3-4-15(13-29)26-20(30)10-8-18-16-5-1-2-6-17(16)27-28-18/h7,9,12,15H,1-6,8,10-11,13H2,(H,26,30)(H,27,28)
• InChIKey: KXZAXDCJSYLASX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide
• IUPAC传统名: 3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide
• 别名: 3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.933026
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3077862
• LogD (pH = 7.4): 3.4936898
• Log P: 3.496707
• 摩尔折射率: 109.3219 cm^3
• 极化性: 39.762543 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.14
• LOG S: -6.87
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5