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

• ChemBase编号: 513753
• 分子式: C26H39N5O2
• 平均质量: 453.62016
• 单一同位素质量: 453.31037551
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(N2CCCCC2)CCCC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCC1(CCCC1)N1CCCCC1)CC2)C)Cc1ccco1
• InChI: InChI=1S/C26H39N5O2/c1-29(18-21-9-8-16-33-21)25(32)24-22-17-20(10-11-23(22)30(2)28-24)27-19-26(12-4-5-13-26)31-14-6-3-7-15-31/h8-9,16,20,27H,3-7,10-15,17-19H2,1-2H3
• InChIKey: MBENJKVHFPBNSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0086775
• LogD (pH = 7.4): 0.3503668
• Log P: 3.1724775
• 摩尔折射率: 142.5439 cm^3
• 极化性: 50.21299 Å^3
• 极化表面积: 66.54 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: 1
• Log P: 3.08
• LOG S: -4.47
• 极化表面积: 66.54 Å^2
• 可自由旋转的化学键: 7