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

• ChemBase编号: 627109
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1nc(cs1)C)C)C(=O)N1CCOCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1scc(n1)C)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H29N5O2S/c1-4-25-17-6-5-15(23(3)12-18-21-14(2)13-28-18)11-16(17)19(22-25)20(26)24-7-9-27-10-8-24/h13,15H,4-12H2,1-3H3
• InChIKey: MHVFHOYJVNOTDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-ethyl-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-ethyl-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7279744
• LogD (pH = 7.4): 0.94304097
• Log P: 1.3494345
• 摩尔折射率: 121.9338 cm^3
• 极化性: 41.77215 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.88
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4