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

• ChemBase编号: 677571
• 分子式: C20H25ClN4OS2
• 平均质量: 437.0217
• 单一同位素质量: 436.11583112
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1sc(cc1)Cl)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccc(s1)Cl)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H25ClN4OS2/c1-2-7-25-17-5-3-14(22-13-15-4-6-18(21)28-15)12-16(17)19(23-25)20(26)24-8-10-27-11-9-24/h2,4,6,14,22H,1,3,5,7-13H2
• InChIKey: QWNMEFYHRRKZOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-[(5-chloro-2-thienyl)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): 0.8031545
• LogD (pH = 7.4): 2.3922844
• Log P: 3.7400804
• 摩尔折射率: 129.0665 cm^3
• 极化性: 45.005913 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -6.01
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6