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

• ChemBase编号: 759039
• 分子式: C23H29ClN4O2
• 平均质量: 428.95496
• 单一同位素质量: 428.19790387
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCc1cc(Cl)ccc1)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1cccc(c1)Cl)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H29ClN4O2/c1-2-10-28-21-7-6-19(25-9-8-17-4-3-5-18(24)15-17)16-20(21)22(26-28)23(29)27-11-13-30-14-12-27/h2-5,15,19,25H,1,6-14,16H2
• InChIKey: OSVIGHGVJHEOSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenyl)ethyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[2-(3-chlorophenyl)ethyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-[2-(3-chlorophenyl)ethyl]-3-(4-morpholinylcarbonyl)-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): 0.16582601
• LogD (pH = 7.4): 1.0400383
• Log P: 3.370205
• 摩尔折射率: 131.4861 cm^3
• 极化性: 45.669064 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -5.2
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7