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

• ChemBase编号: 417774
• 分子式: C22H30N4O2S
• 平均质量: 414.5642
• 单一同位素质量: 414.20894722
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1cc(OC)ccc1)C(=O)N1CCSCC1
• Canonical SMILES: COc1cccc(c1)CCNC1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H30N4O2S/c1-25-20-7-6-17(23-9-8-16-4-3-5-18(14-16)28-2)15-19(20)21(24-25)22(27)26-10-12-29-13-11-26/h3-5,14,17,23H,6-13,15H2,1-2H3
• InChIKey: OHWLCEIGEWHPLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)ethyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(3-methoxyphenyl)ethyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[2-(3-methoxyphenyl)ethyl]-1-methyl-3-(4-thiomorpholinylcarbonyl)-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): -0.7499918
• LogD (pH = 7.4): 0.099535644
• Log P: 2.4568985
• 摩尔折射率: 130.2674 cm^3
• 极化性: 45.165543 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: 1.41
• LOG S: -5.19
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5