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

• ChemBase编号: 627890
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1cscc1)C(=O)N1CCOCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1cscc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H28N4O2S/c1-2-6-24-18-4-3-16(21-13-15-5-11-27-14-15)12-17(18)19(22-24)20(25)23-7-9-26-10-8-23/h5,11,14,16,21H,2-4,6-10,12-13H2,1H3
• InChIKey: RDJZINAGNFRWSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(morpholine-4-carbonyl)-1-propyl-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 3-(morpholine-4-carbonyl)-1-propyl-N-(thiophen-3-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 3-(4-morpholinylcarbonyl)-1-propyl-N-(3-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: 1
• LogD (pH = 5.5): -0.69221413
• LogD (pH = 7.4): 0.6641659
• Log P: 2.4060216
• 摩尔折射率: 119.142 cm^3
• 极化性: 40.86649 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: 2.0
• LOG S: -4.26
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4