N-(furan-3-ylmethyl)-6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 517184
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: n1(c2c(cn1)C(NCc1cocc1)CC(C2)(C)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2NCc1ccoc1
• InChI: InChI=1S/C21H25N3O/c1-15-6-4-5-7-19(15)24-20-11-21(2,3)10-18(17(20)13-23-24)22-12-16-8-9-25-14-16/h4-9,13-14,18,22H,10-12H2,1-3H3
• InChIKey: XKNKQPNSLOWIGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-(furan-3-ylmethyl)-6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-amine
• 别名: N-(3-furylmethyl)-6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7377539
• LogD (pH = 7.4): 3.4659827
• Log P: 4.335506
• 摩尔折射率: 101.0719 cm^3
• 极化性: 39.25475 Å^3
• 极化表面积: 42.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.18
• LOG S: -4.43
• 极化表面积: 42.99 Å^2
• 可自由旋转的化学键: 4