5-(benzylamino)-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 682411
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccccc1)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1ccccc1)C)NCCN1CCOCC1
• InChI: InChI=1S/C22H31N5O2/c1-26-20-8-7-18(24-16-17-5-3-2-4-6-17)15-19(20)21(25-26)22(28)23-9-10-27-11-13-29-14-12-27/h2-6,18,24H,7-16H2,1H3,(H,23,28)
• InChIKey: LDAVWMHXRFVULE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(benzylamino)-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(benzylamino)-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(benzylamino)-1-methyl-N-[2-(4-morpholinyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.278604
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1265514
• LogD (pH = 7.4): -0.50015295
• Log P: 1.5412177
• 摩尔折射率: 125.886 cm^3
• 极化性: 43.720005 Å^3
• 极化表面积: 71.42 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: 1.98
• LOG S: -3.25
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7