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

• ChemBase编号: 420651
• 分子式: C22H31N5OS
• 平均质量: 413.57944
• 单一同位素质量: 413.22493164
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCCc1ccncc1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCCc1ccncc1)C(=O)N1CCSCC1
• InChI: InChI=1S/C22H31N5OS/c1-2-27-20-6-5-18(24-9-3-4-17-7-10-23-11-8-17)16-19(20)21(25-27)22(28)26-12-14-29-15-13-26/h7-8,10-11,18,24H,2-6,9,12-16H2,1H3
• InChIKey: VOBRIJKSGISPJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[3-(pyridin-4-yl)propyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-[3-(pyridin-4-yl)propyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-[3-(4-pyridinyl)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): -1.3485832
• LogD (pH = 7.4): -0.23831758
• Log P: 2.198274
• 摩尔折射率: 130.9969 cm^3
• 极化性: 45.429882 Å^3
• 极化表面积: 63.05 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: 1.05
• LOG S: -5.27
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6