N-methyl-N-[(4-methyl-1,3-thiazol-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: 352988
• 分子式: C21H29N5OS2
• 平均质量: 431.61786
• 单一同位素质量: 431.18135257
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1nc(cs1)C)C)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1scc(n1)C)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H29N5OS2/c1-4-7-26-18-6-5-16(24(3)13-19-22-15(2)14-29-19)12-17(18)20(23-26)21(27)25-8-10-28-11-9-25/h4,14,16H,1,5-13H2,2-3H3
• InChIKey: CBTXCFGVWSJBTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,3-thiazol-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-methyl-N-[(4-methyl-1,3-thiazol-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-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22918802
• LogD (pH = 7.4): 1.899087
• Log P: 2.3035357
• 摩尔折射率: 132.6335 cm^3
• 极化性: 45.791054 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -4.47
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6