1-methyl-N-[(5-methylfuran-2-yl)methyl]-5-({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 668146
• 分子式: C25H37N5O3
• 平均质量: 455.59298
• 单一同位素质量: 455.28964007
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(N2CCOCC2)CCCC1)C(=O)NCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1nn(c2c1CC(NCC1(CCCC1)N1CCOCC1)CC2)C
• InChI: InChI=1S/C25H37N5O3/c1-18-5-7-20(33-18)16-26-24(31)23-21-15-19(6-8-22(21)29(2)28-23)27-17-25(9-3-4-10-25)30-11-13-32-14-12-30/h5,7,19,27H,3-4,6,8-17H2,1-2H3,(H,26,31)
• InChIKey: NCLDLRUKKHWDKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-methylfuran-2-yl)methyl]-5-({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-[(5-methylfuran-2-yl)methyl]-5-({[1-(morpholin-4-yl)cyclopentyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-N-[(5-methyl-2-furyl)methyl]-5-({[1-(4-morpholinyl)cyclopentyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.088408
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3909519
• LogD (pH = 7.4): -0.23272473
• Log P: 2.0794961
• 摩尔折射率: 139.7294 cm^3
• 极化性: 49.00265 Å^3
• 极化表面积: 84.56 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: 7
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.49
• 极化表面积: 84.56 Å^2
• 可自由旋转的化学键: 7