N-cyclopentyl-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 663179
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1CCCC1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NC1CCCC1)C)N1CCSCC1
• InChI: InChI=1S/C18H28N4OS/c1-21-16-7-6-14(19-13-4-2-3-5-13)12-15(16)17(20-21)18(23)22-8-10-24-11-9-22/h13-14,19H,2-12H2,1H3
• InChIKey: YRCSRUMZANCYQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-cyclopentyl-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-cyclopentyl-1-methyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2634072
• LogD (pH = 7.4): -0.56908804
• Log P: 1.9561372
• 摩尔折射率: 110.8498 cm^3
• 极化性: 37.929123 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -4.35
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3