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

• ChemBase编号: 834356
• 分子式: C27H41N5O3
• 平均质量: 483.64614
• 单一同位素质量: 483.3209402
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(N2CCOCC2)CCCCCC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCC1(CCCCCC1)N1CCOCC1)CC2)C)Cc1ccco1
• InChI: InChI=1S/C27H41N5O3/c1-30(19-22-8-7-15-35-22)26(33)25-23-18-21(9-10-24(23)31(2)29-25)28-20-27(11-5-3-4-6-12-27)32-13-16-34-17-14-32/h7-8,15,21,28H,3-6,9-14,16-20H2,1-2H3
• InChIKey: YJWIFVZJKFHHND-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)cycloheptyl]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)cycloheptyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-furylmethyl)-N,1-dimethyl-5-({[1-(4-morpholinyl)cycloheptyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.98
• LOG S: -4.35
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1

JChem

• 摩尔折射率: 148.6784 cm^3
• 极化性: 52.754227 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
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7309097
• LogD (pH = 7.4): 0.66975343
• Log P: 2.9927483