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

• ChemBase编号: 575218
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1cc(OC)ccc1)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: COc1cccc(c1)CN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C)C
• InChI: InChI=1S/C24H30N4O3/c1-26(15-17-7-5-8-19(13-17)30-4)18-10-11-22-21(14-18)23(25-28(22)3)24(29)27(2)16-20-9-6-12-31-20/h5-9,12-13,18H,10-11,14-16H2,1-4H3
• InChIKey: XYMWWXLRMLERMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-5-{[(3-methoxyphenyl)methyl](methyl)amino}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-5-{[(3-methoxyphenyl)methyl](methyl)amino}-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-furylmethyl)-5-[(3-methoxybenzyl)(methyl)amino]-N,1-dimethyl-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: 0
• LogD (pH = 5.5): -0.21886526
• LogD (pH = 7.4): 1.3811297
• Log P: 2.9748461
• 摩尔折射率: 132.4505 cm^3
• 极化性: 45.681515 Å^3
• 极化表面积: 63.74 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: 0
• Log P: 2.42
• LOG S: -3.55
• 极化表面积: 63.74 Å^2
• 可自由旋转的化学键: 6