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

• ChemBase编号: 516221
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1cc(OC)ccc1)C(=O)N1CCCCCC1
• Canonical SMILES: COc1cccc(c1)CCNC1CCc2c(C1)c(nn2C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H34N4O2/c1-27-22-11-10-19(25-13-12-18-8-7-9-20(16-18)30-2)17-21(22)23(26-27)24(29)28-14-5-3-4-6-15-28/h7-9,16,19,25H,3-6,10-15,17H2,1-2H3
• InChIKey: SJZRGRLLBFKUMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18378322
• LogD (pH = 7.4): 1.0333
• Log P: 3.3906744
• 摩尔折射率: 131.6503 cm^3
• 极化性: 45.783646 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -5.12
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5