1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-[(3-methylbutyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 737269
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCC(C)C)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCC(C)C)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C21H32N4O2/c1-5-25-19-7-6-17(22-10-8-15(2)3)12-18(19)20(23-25)21(26)24(4)13-16-9-11-27-14-16/h9,11,14-15,17,22H,5-8,10,12-13H2,1-4H3
• InChIKey: DSYHPSPLZYVTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-[(3-methylbutyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-(furan-3-ylmethyl)-N-methyl-5-[(3-methylbutyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-N-(3-furylmethyl)-N-methyl-5-[(3-methylbutyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14218578
• LogD (pH = 7.4): 0.616228
• Log P: 3.0727212
• 摩尔折射率: 119.3733 cm^3
• 极化性: 40.935883 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.99
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6