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

• ChemBase编号: 675104
• 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)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCC1(CCCC1)N1CCOCC1)CC2)C)Cc1ccco1
• InChI: InChI=1S/C25H37N5O3/c1-28(17-20-6-5-13-33-20)24(31)23-21-16-19(7-8-22(21)29(2)27-23)26-18-25(9-3-4-10-25)30-11-14-32-15-12-30/h5-6,13,19,26H,3-4,7-12,14-18H2,1-2H3
• InChIKey: BIGHNXBPGNLXRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3667723
• LogD (pH = 7.4): -0.2082151
• Log P: 2.103611
• 摩尔折射率: 139.4764 cm^3
• 极化性: 49.07735 Å^3
• 极化表面积: 75.77 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: 1
• Log P: 1.86
• LOG S: -3.23
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 7