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

• ChemBase编号: 406759
• 分子式: C19H25ClN4OS
• 平均质量: 392.946
• 单一同位素质量: 392.14376012
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1sc(cc1)Cl)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccc(s1)Cl)C(=O)N1CCCC1
• InChI: InChI=1S/C19H25ClN4OS/c1-2-24-16-7-5-13(21-12-14-6-8-17(20)26-14)11-15(16)18(22-24)19(25)23-9-3-4-10-23/h6,8,13,21H,2-5,7,9-12H2,1H3
• InChIKey: ZKUNORDJGQDLEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-1-ethyl-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[(5-chloro-2-thienyl)methyl]-1-ethyl-3-(1-pyrrolidinylcarbonyl)-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): 0.47229275
• LogD (pH = 7.4): 2.0604987
• Log P: 3.4102771
• 摩尔折射率: 116.8333 cm^3
• 极化性: 40.272957 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: 2.7
• LOG S: -5.53
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4