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

• ChemBase编号: 435360
• 分子式: C18H23ClN4OS2
• 平均质量: 410.98442
• 单一同位素质量: 410.10018106
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1sc(cc1)Cl)C(=O)N1CCSCC1
• Canonical SMILES: Clc1ccc(s1)CNC1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1
• InChI: InChI=1S/C18H23ClN4OS2/c1-22-15-4-2-12(20-11-13-3-5-16(19)26-13)10-14(15)17(21-22)18(24)23-6-8-25-9-7-23/h3,5,12,20H,2,4,6-11H2,1H3
• InChIKey: BDASWKJSQIVACO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-[(5-chloro-2-thienyl)methyl]-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): 0.07010051
• LogD (pH = 7.4): 1.6576526
• Log P: 3.0088305
• 摩尔折射率: 119.9038 cm^3
• 极化性: 41.5067 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -5.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4