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

• ChemBase编号: 455199
• 分子式: C21H29ClN4O2S
• 平均质量: 436.99856
• 单一同位素质量: 436.16997487
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1sc(cc1)Cl)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1ccc(s1)Cl)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H29ClN4O2S/c1-14(2)13-26-18-5-3-15(23-12-16-4-6-19(22)29-16)11-17(18)20(24-26)21(27)25-7-9-28-10-8-25/h4,6,14-15,23H,3,5,7-13H2,1-2H3
• InChIKey: ISRMEKZBLAFEIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[(5-chloro-2-thienyl)methyl]-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): 0.735628
• LogD (pH = 7.4): 2.3239546
• Log P: 3.6734743
• 摩尔折射率: 127.3624 cm^3
• 极化性: 44.662724 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: 3.16
• LOG S: -4.98
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5