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

• ChemBase编号: 401940
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1cc(OC)ccc1)C(=O)N1CCOCC1
• Canonical SMILES: COc1cccc(c1)CCNC1CCc2c(C1)c(nn2CC)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H32N4O3/c1-3-27-21-8-7-18(24-10-9-17-5-4-6-19(15-17)29-2)16-20(21)22(25-27)23(28)26-11-13-30-14-12-26/h4-6,15,18,24H,3,7-14,16H2,1-2H3
• InChIKey: ULLFDGPBHBRKRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.97270954
• LogD (pH = 7.4): -0.12183068
• Log P: 2.2340472
• 摩尔折射率: 128.7304 cm^3
• 极化性: 44.642647 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -4.16
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5