N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 830364
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1n(C)nc2c1CCCC2)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H27FN4O/c1-25-20(17-9-3-5-11-19(17)24-25)21(27)23-16-8-6-12-26(14-16)13-15-7-2-4-10-18(15)22/h2,4,7,10,16H,3,5-6,8-9,11-14H2,1H3,(H,23,27)
• InChIKey: VHFFOJPGCRFWRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.141754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4839302
• LogD (pH = 7.4): 2.902211
• Log P: 3.0729775
• 摩尔折射率: 115.9317 cm^3
• 极化性: 39.319496 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.01
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4