3-(azepane-1-carbonyl)-1-ethyl-N-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 691243
• 分子式: C22H32N4OS
• 平均质量: 400.58068
• 单一同位素质量: 400.22968266
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1sccc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1cccs1)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H32N4OS/c1-3-26-20-11-10-17(24(2)16-18-9-8-14-28-18)15-19(20)21(23-26)22(27)25-12-6-4-5-7-13-25/h8-9,14,17H,3-7,10-13,15-16H2,1-2H3
• InChIKey: ACUFXTKWODORDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-ethyl-N-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-ethyl-N-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-1-ethyl-N-methyl-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.68669367
• LogD (pH = 7.4): 2.255565
• Log P: 3.9124217
• 摩尔折射率: 127.3653 cm^3
• 极化性: 43.836884 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.56
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4