1-ethyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 414662
• 分子式: C27H39N5OS
• 平均质量: 481.69646
• 单一同位素质量: 481.28753189
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCN1CCC(CC1)c1ccccc1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCN1CCC(CC1)c1ccccc1)C(=O)N1CCSCC1
• InChI: InChI=1S/C27H39N5OS/c1-2-32-25-9-8-23(20-24(25)26(29-32)27(33)31-16-18-34-19-17-31)28-12-15-30-13-10-22(11-14-30)21-6-4-3-5-7-21/h3-7,22-23,28H,2,8-20H2,1H3
• InChIKey: HJWMFPMPVCJLJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-[2-(4-phenyl-1-piperidinyl)ethyl]-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): -0.9468946
• LogD (pH = 7.4): 1.2056036
• Log P: 3.248077
• 摩尔折射率: 153.9899 cm^3
• 极化性: 54.496136 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: 3.19
• LOG S: -5.77
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6