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

• ChemBase编号: 498395
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCC1CC1)C(=O)N1CCSCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCC1CC1)C(=O)N1CCSCC1
• InChI: InChI=1S/C18H28N4OS/c1-2-22-16-6-5-14(19-12-13-3-4-13)11-15(16)17(20-22)18(23)21-7-9-24-10-8-21/h13-14,19H,2-12H2,1H3
• InChIKey: ASGAWGNKRXKYPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(cyclopropylmethyl)-1-ethyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(cyclopropylmethyl)-1-ethyl-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): -1.4758536
• LogD (pH = 7.4): -0.71447605
• Log P: 1.7388206
• 摩尔折射率: 111.1272 cm^3
• 极化性: 37.92897 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -4.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4