5-[(furan-2-ylmethyl)amino]-1-methyl-N-[2-(piperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 515722
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1occc1)C(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1ccco1)C)NCCN1CCCCC1
• InChI: InChI=1S/C21H31N5O2/c1-25-19-8-7-16(23-15-17-6-5-13-28-17)14-18(19)20(24-25)21(27)22-9-12-26-10-3-2-4-11-26/h5-6,13,16,23H,2-4,7-12,14-15H2,1H3,(H,22,27)
• InChIKey: MSPNZYKILWMDKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(furan-2-ylmethyl)amino]-1-methyl-N-[2-(piperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(furan-2-ylmethyl)amino]-1-methyl-N-[2-(piperidin-1-yl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(2-furylmethyl)amino]-1-methyl-N-[2-(1-piperidinyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.278596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.413566
• LogD (pH = 7.4): 0.0784008
• Log P: 1.6703309
• 摩尔折射率: 121.3444 cm^3
• 极化性: 41.74058 Å^3
• 极化表面积: 75.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.51
• 极化表面积: 75.33 Å^2
• 可自由旋转的化学键: 7