N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 839076
• 分子式: C26H43N5OS
• 平均质量: 473.71752
• 单一同位素质量: 473.31883202
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCC1(N2CCCCC2)CCCC1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCC1(CCCC1)N1CCCCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C26H43N5OS/c1-2-12-31-23-9-8-21(19-22(23)24(28-31)25(32)29-15-17-33-18-16-29)27-20-26(10-4-5-11-26)30-13-6-3-7-14-30/h21,27H,2-20H2,1H3
• InChIKey: RVLOSJSNVJKPEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-{[1-(piperidin-1-yl)cyclopentyl]methyl}-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-{[1-(1-piperidinyl)cyclopentyl]methyl}-1-propyl-3-(4-thiomorpholinylcarbonyl)-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): -1.5522768
• LogD (pH = 7.4): 0.8073632
• Log P: 3.628247
• 摩尔折射率: 150.1731 cm^3
• 极化性: 53.455357 Å^3
• 极化表面积: 53.4 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: 3.68
• LOG S: -5.61
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5