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

• ChemBase编号: 621561
• 分子式: C22H32N4O2S
• 平均质量: 416.58008
• 单一同位素质量: 416.22459728
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N(Cc1sccc1)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N(Cc1cccs1)C)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C22H32N4O2S/c1-16(2)14-26-20-7-6-17(24(3)15-18-5-4-12-29-18)13-19(20)21(23-26)22(27)25-8-10-28-11-9-25/h4-5,12,16-17H,6-11,13-15H2,1-3H3
• InChIKey: PTAGHUUINJULGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-methyl-1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-isobutyl-N-methyl-3-(4-morpholinylcarbonyl)-N-(2-thienylmethyl)-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: 0
• LogD (pH = 5.5): 0.06096266
• LogD (pH = 7.4): 1.6300538
• Log P: 3.2864816
• 摩尔折射率: 128.6924 cm^3
• 极化性: 44.542515 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.87
• LOG S: -3.62
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5