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

• ChemBase编号: 561097
• 分子式: C23H31ClN4O2
• 平均质量: 430.97084
• 单一同位素质量: 430.21355393
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1ccc(Cl)cc1)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1ccc(cc1)Cl)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C23H31ClN4O2/c1-16(2)15-28-21-8-7-19(25-14-17-3-5-18(24)6-4-17)13-20(21)22(26-28)23(29)27-9-11-30-12-10-27/h3-6,16,19,25H,7-15H2,1-2H3
• InChIKey: RQGRFBCMIGBMGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(4-chlorobenzyl)-1-isobutyl-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): 0.45591775
• LogD (pH = 7.4): 1.6966798
• Log P: 3.594597
• 摩尔折射率: 131.3126 cm^3
• 极化性: 45.907516 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: 3.01
• LOG S: -4.99
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5