N-(1-benzothiophen-2-ylmethyl)-1-ethyl-N-methyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 770198
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N(Cc1sc2c(c1)cccc2)C)C(=O)N1CCOCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1cc2c(s1)cccc2)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H30N4O2S/c1-3-28-21-9-8-18(26(2)16-19-14-17-6-4-5-7-22(17)31-19)15-20(21)23(25-28)24(29)27-10-12-30-13-11-27/h4-7,14,18H,3,8-13,15-16H2,1-2H3
• InChIKey: BDPGLPFMUXUXNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-1-ethyl-N-methyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-1-ethyl-N-methyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: N-(1-benzothien-2-ylmethyl)-1-ethyl-N-methyl-3-(4-morpholinylcarbonyl)-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): 0.13686226
• LogD (pH = 7.4): 1.4962941
• Log P: 3.4945693
• 摩尔折射率: 135.9311 cm^3
• 极化性: 48.355385 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.42
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4