N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 788940
• 分子式: C27H43N5OS
• 平均质量: 485.72822
• 单一同位素质量: 485.31883202
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCC1(N2CCCCC2)CCCCC1)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCC1(CCCCC1)N1CCCCC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C27H43N5OS/c1-2-13-32-24-10-9-22(20-23(24)25(29-32)26(33)30-16-18-34-19-17-30)28-21-27(11-5-3-6-12-27)31-14-7-4-8-15-31/h2,22,28H,1,3-21H2
• InChIKey: IJMYWGSWKARFDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-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): -1.3896959
• LogD (pH = 7.4): 0.9587967
• Log P: 3.924735
• 摩尔折射率: 154.6642 cm^3
• 极化性: 55.13697 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: 3.95
• LOG S: -5.61
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7