N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 769960
• 分子式: C22H23N5S
• 平均质量: 389.51652
• 单一同位素质量: 389.16741676
• SMILES: n1(c2c(cn1)C(NCc1cc3c(nsn3)cc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1CCCC2NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C22H23N5S/c1-14-8-15(2)10-17(9-14)27-22-5-3-4-19(18(22)13-24-27)23-12-16-6-7-20-21(11-16)26-28-25-20/h6-11,13,19,23H,3-5,12H2,1-2H3
• InChIKey: FPSYWZQTUALHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.402638
• LogD (pH = 7.4): 4.045735
• Log P: 5.2652445
• 摩尔折射率: 115.0584 cm^3
• 极化性: 44.939888 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.53
• LOG S: -5.71
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4