6,6-dimethyl-1-(2-methylphenyl)-N-(thian-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 454703
• 分子式: C21H29N3S
• 平均质量: 355.54006
• 单一同位素质量: 355.20821894
• SMILES: n1(c2c(C(NC3CCSCC3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2NC1CCSCC1
• InChI: InChI=1S/C21H29N3S/c1-15-6-4-5-7-19(15)24-20-13-21(2,3)12-18(17(20)14-22-24)23-16-8-10-25-11-9-16/h4-7,14,16,18,23H,8-13H2,1-3H3
• InChIKey: RVRNGRSHRUUEJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-1-(2-methylphenyl)-N-(thian-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 6,6-dimethyl-1-(2-methylphenyl)-N-(thian-4-yl)-5,7-dihydro-4H-indazol-4-amine
• 别名: 6,6-dimethyl-1-(2-methylphenyl)-N-(tetrahydro-2H-thiopyran-4-yl)-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): 1.1334094
• LogD (pH = 7.4): 2.1246545
• Log P: 4.3234477
• 摩尔折射率: 108.399 cm^3
• 极化性: 42.52049 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.53
• LOG S: -5.48
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 3