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

• ChemBase编号: 491539
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CC=C)CC=C)C(=O)N1CCSCC1
• Canonical SMILES: C=CCN(C1CCc2c(C1)c(nn2C)C(=O)N1CCSCC1)CC=C
• InChI: InChI=1S/C19H28N4OS/c1-4-8-22(9-5-2)15-6-7-17-16(14-15)18(20-21(17)3)19(24)23-10-12-25-13-11-23/h4-5,15H,1-2,6-14H2,3H3
• InChIKey: WINQANJCBZIMRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N,N-bis(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-methyl-N,N-bis(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N,N-diallyl-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: 0
• LogD (pH = 5.5): -0.19608314
• LogD (pH = 7.4): 1.5780424
• Log P: 2.4469829
• 摩尔折射率: 118.0567 cm^3
• 极化性: 40.01131 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.63
• LOG S: -3.23
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6