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

• ChemBase编号: 550592
• 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(Cc1cscc1)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1cscc1)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H32N4OS/c1-3-26-20-9-8-18(24(2)15-17-10-13-28-16-17)14-19(20)21(23-26)22(27)25-11-6-4-5-7-12-25/h10,13,16,18H,3-9,11-12,14-15H2,1-2H3
• InChIKey: BLMVWKQXQZGSPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-ethyl-N-methyl-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-ethyl-N-methyl-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(1-azepanylcarbonyl)-1-ethyl-N-methyl-N-(3-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): 0.6722743
• LogD (pH = 7.4): 2.3358238
• Log P: 3.7799823
• 摩尔折射率: 127.5812 cm^3
• 极化性: 43.834255 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: -4.39
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4